cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C20H18N6O — CID 135342647

IUPACcis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1c(N)cncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C20H18N6O/c1-10-15(7-24-9-18(10)23)11-2-12-5-19(25-8-16(12)17(22)4-11)26-20(27)14-3-13(14)6-21/h2,4-5,7-9,13-14H,3,22-23H2,1H3,(H,25,26,27)/t13-,14+/m0/s1
InChIKeyNXLBCHFSKZKRTI-UONOGXRCSA-N
MW358.41 g/mol
LogP2.87
Rot. Bonds3

About cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135342647) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135342647
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Namecis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1c(N)cncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C20H18N6O/c1-10-15(7-24-9-18(10)23)11-2-12-5-19(25-8-16(12)17(22)4-11)26-20(27)14-3-13(14)6-21/h2,4-5,7-9,13-14H,3,22-23H2,1H3,(H,25,26,27)/t13-,14+/m0/s1
InChIKeyNXLBCHFSKZKRTI-UONOGXRCSA-N
XLogP2.87
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135342647) is cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1c(N)cncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.
What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is NXLBCHFSKZKRTI-UONOGXRCSA-N. The full InChI is InChI=1S/C20H18N6O/c1-10-15(7-24-9-18(10)23)11-2-12-5-19(25-8-16(12)17(22)4-11)26-20(27)14-3-13(14)6-21/h2,4-5,7-9,13-14H,3,22-23H2,1H3,(H,25,26,27)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 358.41 g/mol, XLogP of 2.87, 3 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-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135342647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).