Niraparib

CAS: 1038915-60-4 | C19H20N4O

Loading 3D structure...

CAS Registry Number: 1038915-60-4

Molecular Formula: C19H20N4O

Molecular Mass: 320.40 g/mol

Niraparib

2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]-

2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide

Niraparib

2H-Indazole-7-carboxamide 2-[4-(3S)-3-piperidinylphenyl]-

2-[4-[(3S)-Piperidin-3-yl]phenyl]indazole-7-carboxamide

N=C(O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12

InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1

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.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	320.40 g/mol	CAS Common Chemistry
	320.396 g/mol	RDKit
	320.16371126 g/mol	RDKit
Canonical SMILES	O=C(N)C1=CC=CC2=CN(N=C21)C3=CC=C(C=C3)C4CNCCC4	CAS Common Chemistry
InChI	InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=PCHKPVIQAHNQLW-CQSZACIVSA-N	CAS Common Chemistry
Name	Niraparib	CAS Common Chemistry
Heavy Atom Count	24	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	3	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	3	RDKit
Topological Polar Surface Area	73.93 Å²	RDKit
LogP	3.3758700000000017	RDKit
Molar Refractivity	95.37220000000005	RDKit