cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C22H18N6O2 — CID 140921393

IUPACcis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCn1c(=O)n(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c2ccccc21
InChIInChI=1S/C22H18N6O2/c1-27-18-4-2-3-5-19(18)28(22(27)30)14-6-12-8-20(25-11-16(12)17(24)9-14)26-21(29)15-7-13(15)10-23/h2-6,8-9,11,13,15H,7,24H2,1H3,(H,25,26,29)/t13-,15+/m1/s1
InChIKeyYFZHOGUJFUDAPU-HIFRSBDPSA-N
MW398.43 g/mol
LogP2.56
Rot. Bonds3

About cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 140921393) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID140921393
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCn1c(=O)n(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c2ccccc21
InChIInChI=1S/C22H18N6O2/c1-27-18-4-2-3-5-19(18)28(22(27)30)14-6-12-8-20(25-11-16(12)17(24)9-14)26-21(29)15-7-13(15)10-23/h2-6,8-9,11,13,15H,7,24H2,1H3,(H,25,26,29)/t13-,15+/m1/s1
InChIKeyYFZHOGUJFUDAPU-HIFRSBDPSA-N
XLogP2.56
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921393) is cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cn1c(=O)n(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c2ccccc21.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is YFZHOGUJFUDAPU-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-27-18-4-2-3-5-19(18)28(22(27)30)14-6-12-8-20(25-11-16(12)17(24)9-14)26-21(29)15-7-13(15)10-23/h2-6,8-9,11,13,15H,7,24H2,1H3,(H,25,26,29)/t13-,15+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140921393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).