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

C69H57N15O6 — CID 159157729

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

N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 159157729) has the molecular formula C69H57N15O6 and a molecular weight of 1192.31 g/mol. Its IUPAC name is N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 159157729
• Molecular Formula: C69H57N15O6
• Molecular Weight: 1192.31 g/mol
• Exact Mass: 1191.46
• IUPAC Name: N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)C5CC5C#N)cc4c3)cc2O1.C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)[C@@H]5C[C@H]5C#N)cc4c3)cc2O1.C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)[C@H]5C[C@@H]5C#N)cc4c3)cc2O1
• InChI: InChI=1S/3C23H19N5O2/c3*1-11-3-20-21(30-12(2)27-20)8-16(11)13-4-14-7-22(26-10-18(14)19(25)6-13)28-23(29)17-5-15(17)9-24/h3*3-4,6-8,10,15,17,27H,2,5,25H2,1H3,(H,26,28,29)/t2*15-,17+;/m10./s1
• InChIKey: KKCGQCYUNRVHRI-PPCFAXPCSA-N
• XLogP: 12.50
• TPSA: 339.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1192.31
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 159157729) is N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)C5CC5C#N)cc4c3)cc2O1.C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)[C@@H]5C[C@H]5C#N)cc4c3)cc2O1.C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)[C@H]5C[C@@H]5C#N)cc4c3)cc2O1.

What is the InChIKey of N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is KKCGQCYUNRVHRI-PPCFAXPCSA-N. The full InChI is InChI=1S/3C23H19N5O2/c3*1-11-3-20-21(30-12(2)27-20)8-16(11)13-4-14-7-22(26-10-18(14)19(25)6-13)28-23(29)17-5-15(17)9-24/h3*3-4,6-8,10,15,17,27H,2,5,25H2,1H3,(H,26,28,29)/t2*15-,17+;/m10./s1.

What are the key properties of N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 1192.31 g/mol, XLogP of 12.50, 9 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 159157729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).