cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C21H19N5O2 — CID 135342864

IUPACcis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1CO
InChIInChI=1S/C21H19N5O2/c1-11-2-3-24-8-16(11)15-4-12-6-19(26-21(28)14-5-13(14)7-22)25-9-17(12)20(23)18(15)10-27/h2-4,6,8-9,13-14,27H,5,10,23H2,1H3,(H,25,26,28)/t13-,14+/m0/s1
InChIKeyQWMZCIYUBJHFPW-UONOGXRCSA-N
MW373.42 g/mol
LogP2.78
Rot. Bonds4

About cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135342864) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135342864
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Namecis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1CO
InChIInChI=1S/C21H19N5O2/c1-11-2-3-24-8-16(11)15-4-12-6-19(26-21(28)14-5-13(14)7-22)25-9-17(12)20(23)18(15)10-27/h2-4,6,8-9,13-14,27H,5,10,23H2,1H3,(H,25,26,28)/t13-,14+/m0/s1
InChIKeyQWMZCIYUBJHFPW-UONOGXRCSA-N
XLogP2.78
TPSA124.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342628
N-(8-amino-7-cyano-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135343141
trans-N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 140921451
N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 57410976
N-[7-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 57410980
N-[7-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 57411093
N-[7-[6-[(1R)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 57411327
N-[7-[6-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 57411328
N-(7-(5-fluoro-2-methylphenyl)-5-(hydroxymethyl)-2,6-naphthyridin-3-yl)cyclopropanecarboxamide
CID 67974979
N-[7-[6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 67976245
N-(7-(6-(hydroxymethyl)-4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 68095262
N-[7-[2-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 68095663

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135342864) is cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1CO.
What is the InChIKey of cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is QWMZCIYUBJHFPW-UONOGXRCSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-11-2-3-24-8-16(11)15-4-12-6-19(26-21(28)14-5-13(14)7-22)25-9-17(12)20(23)18(15)10-27/h2-4,6,8-9,13-14,27H,5,10,23H2,1H3,(H,25,26,28)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135342864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).