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Enzastaurin
CAS: 170364-57-5 | C32H29N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
170364-57-5
Molecular Formula:
C32H29N5O2
Molecular Mass:
515.62 g/mol
Names and Synonyms:
Enzastaurin
1H-Pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-indol-3-yl]-
3-(1-Methyl-1H-indol-3-yl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-indol-3-yl]-1H-pyrrole-2,5-dione
Enzastaurin
3-(1-Methyl-1H-indol-3-yl)-4-[1-[1-[(pyridin-2-yl)methyl]piperidin-4-yl]-1H-indol-3-yl]pyrrole-2,5-dione
3-(1-Methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione
DB 102
Identifiers:
SMILES:
Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)N=C2O)c2ccccc21
InChI:
InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
Key Properties
Melting Point
154-156 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 |
|---|
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 | 515.62 g/mol | CAS Common Chemistry |
| 515.6170000000003 g/mol | RDKit | |
| 515.2321251679999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Enzastaurin | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C(C2=CN(C=3C=CC=CC23)C4CCN(CC5=NC=CC=C5)CC4)=C1C6=CN(C=7C=CC=CC67)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39) | CAS Common Chemistry |
| InChI Key | InChIKey=AXRCEOKUDYDWLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-156 °C | CAS Common Chemistry |
| Name | Enzastaurin | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 75.65 Ų | RDKit |
| LogP | 5.772600000000005 | RDKit |
| Molar Refractivity | 154.52679999999972 | RDKit |
