[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid

C22H19N5O3 — CID 135349704

IUPAC[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(NC(=O)O)c1C
InChIInChI=1S/C22H19N5O3/c1-11-3-4-24-9-17(11)15-5-13-7-19(26-21(28)16-6-14(16)8-23)25-10-18(13)20(12(15)2)27-22(29)30/h3-5,7,9-10,14,16,27H,6H2,1-2H3,(H,29,30)(H,25,26,28)/t14-,16+/m0/s1
InChIKeyRVLXEXJONNCLMK-GOEBONIOSA-N
MW401.43 g/mol
LogP4.10
Rot. Bonds4

About [3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid

[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid (PubChem CID 135349704) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is [3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid.

Molecular Properties

Compound Name[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid
PubChem CID135349704
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(NC(=O)O)c1C
InChIInChI=1S/C22H19N5O3/c1-11-3-4-24-9-17(11)15-5-13-7-19(26-21(28)16-6-14(16)8-23)25-10-18(13)20(12(15)2)27-22(29)30/h3-5,7,9-10,14,16,27H,6H2,1-2H3,(H,29,30)(H,25,26,28)/t14-,16+/m0/s1
InChIKeyRVLXEXJONNCLMK-GOEBONIOSA-N
XLogP4.10
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[8-chloro-7-iodo-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342352
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
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342405
N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342862
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
N-[8-chloro-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 163747523
N-[8-amino-6-(4-propan-2-yl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135344416
tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921329
cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 142448054
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 142448089
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-5-azaspiro[2.3]hexane-2-carboxamide;cis-(1R,2R)-N-[8-amino-6-(1H-pyrazol-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 174158415

Frequently Asked Questions

What is the IUPAC name of [3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid?
The IUPAC name of [3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid (CID 135349704) is [3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid.
What is the SMILES notation for [3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid?
The canonical SMILES for [3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid is Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(NC(=O)O)c1C.
What is the InChIKey of [3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid?
The InChIKey is RVLXEXJONNCLMK-GOEBONIOSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-11-3-4-24-9-17(11)15-5-13-7-19(26-21(28)16-6-14(16)8-23)25-10-18(13)20(12(15)2)27-22(29)30/h3-5,7,9-10,14,16,27H,6H2,1-2H3,(H,29,30)(H,25,26,28)/t14-,16+/m0/s1.
What are the key properties of [3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid?
[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid has a molecular weight of 401.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid is sourced from PubChem (CID 135349704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).