3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one

C50H42Cl2N11O4+ — CID 157483536

IUPAC3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one
SMILESNc1[nH][n+]2cccnc2c1C(=O)N1CCC[C@H]1c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Nc1nccnc1C(=O)N1CCC[C@H]1c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H21ClN6O2.C24H20ClN5O2/c27-18-10-4-7-16-15-20(33(26(35)21(16)18)17-8-2-1-3-9-17)19-11-5-13-31(19)25(34)22-23(28)30-32-14-6-12-29-24(22)32;25-17-9-4-6-15-14-19(30(23(31)20(15)17)16-7-2-1-3-8-16)18-10-5-13-29(18)24(32)21-22(26)28-12-11-27-21/h1-4,6-10,12,14-15,19H,5,11,13H2,(H2,28,30);1-4,6-9,11-12,14,18H,5,10,13H2,(H2,26,28)/p+1/t19-;18-/m00/s1
InChIKeyWRFOHPSMZRTWJQ-ZXNOKPTOSA-O
MW931.87 g/mol
LogP7.66
Rot. Bonds6

About 3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one

3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 157483536) has the molecular formula C50H42Cl2N11O4+ and a molecular weight of 931.87 g/mol. Its IUPAC name is 3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID157483536
Molecular FormulaC50H42Cl2N11O4+
Molecular Weight931.87 g/mol
Exact Mass930.28
IUPAC Name3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one
SMILESNc1[nH][n+]2cccnc2c1C(=O)N1CCC[C@H]1c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Nc1nccnc1C(=O)N1CCC[C@H]1c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H21ClN6O2.C24H20ClN5O2/c27-18-10-4-7-16-15-20(33(26(35)21(16)18)17-8-2-1-3-9-17)19-11-5-13-31(19)25(34)22-23(28)30-32-14-6-12-29-24(22)32;25-17-9-4-6-15-14-19(30(23(31)20(15)17)16-7-2-1-3-8-16)18-10-5-13-29(18)24(32)21-22(26)28-12-11-27-21/h1-4,6-10,12,14-15,19H,5,11,13H2,(H2,28,30);1-4,6-9,11-12,14,18H,5,10,13H2,(H2,26,28)/p+1/t19-;18-/m00/s1
InChIKeyWRFOHPSMZRTWJQ-ZXNOKPTOSA-O
XLogP7.66
TPSA195.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.87
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

(2-chlorophenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53319646
(S)-2-Amino-N-(1-(8-chloro-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl)ethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841941
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842220
2-amino-N-[(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842249
2-amino-N-[(1S)-1-[8-chloro-2-[2-(1-methyltetrazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002654
2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002660
2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002668
2-amino-N-[(1S)-1-[8-chloro-2-[2-(2-methyltetrazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002670
2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002672
2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002701
2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002702
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002719

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one (CID 157483536) is 3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one is Nc1[nH][n+]2cccnc2c1C(=O)N1CCC[C@H]1c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Nc1nccnc1C(=O)N1CCC[C@H]1c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is WRFOHPSMZRTWJQ-ZXNOKPTOSA-O. The full InChI is InChI=1S/C26H21ClN6O2.C24H20ClN5O2/c27-18-10-4-7-16-15-20(33(26(35)21(16)18)17-8-2-1-3-9-17)19-11-5-13-31(19)25(34)22-23(28)30-32-14-6-12-29-24(22)32;25-17-9-4-6-15-14-19(30(23(31)20(15)17)16-7-2-1-3-8-16)18-10-5-13-29(18)24(32)21-22(26)28-12-11-27-21/h1-4,6-10,12,14-15,19H,5,11,13H2,(H2,28,30);1-4,6-9,11-12,14,18H,5,10,13H2,(H2,26,28)/p+1/t19-;18-/m00/s1.
What are the key properties of 3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one?
3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 931.87 g/mol, XLogP of 7.66, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(3-aminopyrazine-2-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one;3-[(2S)-1-(2-amino-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carbonyl)pyrrolidin-2-yl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 157483536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).