N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide

C22H21ClN4O2 — CID 135342760

IUPACN-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3C4CC(O)CC43)ncc2c(N)c1Cl
InChIInChI=1S/C22H21ClN4O2/c1-10-2-3-25-8-16(10)15-4-11-5-18(26-9-17(11)21(24)20(15)23)27-22(29)19-13-6-12(28)7-14(13)19/h2-5,8-9,12-14,19,28H,6-7,24H2,1H3,(H,26,27,29)
InChIKeyLJCWDPUHNOBSHD-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.80
Rot. Bonds3

About N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide

N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 135342760) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound NameN-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide
PubChem CID135342760
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC NameN-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3C4CC(O)CC43)ncc2c(N)c1Cl
InChIInChI=1S/C22H21ClN4O2/c1-10-2-3-25-8-16(10)15-4-11-5-18(26-9-17(11)21(24)20(15)23)27-22(29)19-13-6-12(28)7-14(13)19/h2-5,8-9,12-14,19,28H,6-7,24H2,1H3,(H,26,27,29)
InChIKeyLJCWDPUHNOBSHD-UHFFFAOYSA-N
XLogP3.80
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[8-chloro-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 163747523
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 135345211
trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342878
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342405
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 175946191
(1S,5R)-N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide
CID 135344824
N-[8-chloro-7-iodo-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342352
N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342862
cis-(1R,2R)-N-[8-chloro-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921661
N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342853
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 142448089
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide (CID 135342760) is N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)C3C4CC(O)CC43)ncc2c(N)c1Cl.
What is the InChIKey of N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is LJCWDPUHNOBSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-10-2-3-25-8-16(10)15-4-11-5-18(26-9-17(11)21(24)20(15)23)27-22(29)19-13-6-12(28)7-14(13)19/h2-5,8-9,12-14,19,28H,6-7,24H2,1H3,(H,26,27,29).
What are the key properties of N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide?
N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 135342760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).