cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C103H95F2N23O9 — CID 161406230

About cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 161406230) has the molecular formula C103H95F2N23O9 and a molecular weight of 1837.04 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 161406230
• Molecular Formula: C103H95F2N23O9
• Molecular Weight: 1837.04 g/mol
• Exact Mass: 1835.77
• IUPAC Name: cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: 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.C[C@@H]1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.C[C@@H]1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3F)cc2c1.Cc1c(N)cccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
• InChI: InChI=1S/2C23H19N5O2.C21H19N5O.2C18H19FN4O2/c2*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;1-11-15(3-2-4-18(11)23)12-5-13-8-20(25-10-17(13)19(24)7-12)26-21(27)16-6-14(16)9-22;2*1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)15(20)6-11)22-18(25)12-7-14(12)19/h2*3-4,6-8,10,15,17,27H,2,5,25H2,1H3,(H,26,28,29);2-5,7-8,10,14,16H,6,23-24H2,1H3,(H,25,26,27);2*4-6,8-9,12,14H,2-3,7,20H2,1H3,(H,21,22,25)/t2*15-,17+;14-,16+;9-,12-,14+;9-,12-,14-/m10111/s1
• InChIKey: VUWLGSIBEKMLMD-YYMPYUDJSA-N
• XLogP: 17.06
• TPSA: 520.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1837.04
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 161406230) is cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is 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.C[C@@H]1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.C[C@@H]1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3F)cc2c1.Cc1c(N)cccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.

What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is VUWLGSIBEKMLMD-YYMPYUDJSA-N. The full InChI is InChI=1S/2C23H19N5O2.C21H19N5O.2C18H19FN4O2/c2*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;1-11-15(3-2-4-18(11)23)12-5-13-8-20(25-10-17(13)19(24)7-12)26-21(27)16-6-14(16)9-22;2*1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)15(20)6-11)22-18(25)12-7-14(12)19/h2*3-4,6-8,10,15,17,27H,2,5,25H2,1H3,(H,26,28,29);2-5,7-8,10,14,16H,6,23-24H2,1H3,(H,25,26,27);2*4-6,8-9,12,14H,2-3,7,20H2,1H3,(H,21,22,25)/t2*15-,17+;14-,16+;9-,12-,14+;9-,12-,14-/m10111/s1.

What are the key properties of cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 1837.04 g/mol, XLogP of 17.06, 15 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[8-amino-6-(3-amino-2-methylphenyl)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;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 161406230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).