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

C22H17N5O3 — CID 135342607

IUPACcis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cc2[nH]c(=O)oc2cc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C22H17N5O3/c1-10-2-18-19(30-22(29)26-18)7-14(10)11-3-12-6-20(25-9-16(12)17(24)5-11)27-21(28)15-4-13(15)8-23/h2-3,5-7,9,13,15H,4,24H2,1H3,(H,26,29)(H,25,27,28)/t13-,15+/m0/s1
InChIKeyJMXBNFZIJYUKBA-DZGCQCFKSA-N
MW399.41 g/mol
LogP3.33
Rot. Bonds3

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

cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135342607) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135342607
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Namecis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cc2[nH]c(=O)oc2cc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C22H17N5O3/c1-10-2-18-19(30-22(29)26-18)7-14(10)11-3-12-6-20(25-9-16(12)17(24)5-11)27-21(28)15-4-13(15)8-23/h2-3,5-7,9,13,15H,4,24H2,1H3,(H,26,29)(H,25,27,28)/t13-,15+/m0/s1
InChIKeyJMXBNFZIJYUKBA-DZGCQCFKSA-N
XLogP3.33
TPSA137.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135342607) is cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1cc2[nH]c(=O)oc2cc1-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-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is JMXBNFZIJYUKBA-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-10-2-18-19(30-22(29)26-18)7-14(10)11-3-12-6-20(25-9-16(12)17(24)5-11)27-21(28)15-4-13(15)8-23/h2-3,5-7,9,13,15H,4,24H2,1H3,(H,26,29)(H,25,27,28)/t13-,15+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 3.33, 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-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135342607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).