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1H-Pyrano[3′,4′:6,7]Indolizino[1,2-B]Quinoline-3,14(4H,12H)-Dione, 4-Ethyl-4-Hydroxy-11-[2-[(1-Methylethyl)Amino]Ethyl]-, Hydrochloride (1:1), (4S)-
CAS: 213819-48-8 | C25H28ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
213819-48-8
Molecular Formula:
C25H28ClN3O4
Molecular Mass:
469.97 g/mol
Names and Synonyms:
1H-Pyrano[3′,4′:6,7]Indolizino[1,2-B]Quinoline-3,14(4H,12H)-Dione, 4-Ethyl-4-Hydroxy-11-[2-[(1-Methylethyl)Amino]Ethyl]-, Hydrochloride (1:1), (4S)-
1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-11-[2-[(1-methylethyl)amino]ethyl]-, hydrochloride (1:1), (4S)-
1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-11-[2-[(1-methylethyl)amino]ethyl]-, monohydrochloride, (4S)-
CKD 602
Belotecan hydrochloride
(S)-4-Ethyl-4-hydroxy-11-(2-(isopropylamino)ethyl)-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione hydrochloride
Identifiers:
SMILES:
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C.Cl
InChI:
InChI=1S/C25H27N3O4.ClH/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22;/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3;1H/t25-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 469.97 g/mol | CAS Common Chemistry |
| 469.9690000000001 g/mol | RDKit | |
| 469.176834056 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC=CC5=C(C4C3)CCNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H27N3O4.ClH/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22;/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3;1H/t25-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJKBXKKZBKCHET-UQIIZPHYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-11-[2-[(1-methylethyl)amino]ethyl]-, hydrochloride (1:1), (4S)- | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 93.45 Ų | RDKit |
| LogP | 3.0419000000000014 | RDKit |
| Molar Refractivity | 128.61550000000003 | RDKit |
