cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C106H99FN24O10 — CID 160944138

About cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 160944138) has the molecular formula C106H99FN24O10 and a molecular weight of 1888.11 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 160944138
• Molecular Formula: C106H99FN24O10
• Molecular Weight: 1888.11 g/mol
• Exact Mass: 1886.80
• IUPAC Name: cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)[C@H]5C[C@@H]5C#N)cc4c3)cc2O1.CC1=CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CC1CCCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCCC(=O)c1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c(C)c1.C[C@H]1CCC(=O)N1c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F
• InChI: InChI=1S/C25H24N4O2.C23H19N5O2.C20H21N5O2.C19H18FN5O2.C19H17N5O2/c1-3-4-23(30)15-5-6-19(14(2)7-15)16-8-17-11-24(28-13-21(17)22(27)10-16)29-25(31)20-9-18(20)12-26;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;1-11-3-2-4-19(26)25(11)14-5-12-7-18(23-10-16(12)17(22)8-14)24-20(27)15-6-13(15)9-21;1-9-2-3-16(26)25(9)14-5-10-6-15(23-8-13(10)18(22)17(14)20)24-19(27)12-4-11(12)7-21;1-10-2-3-18(25)24(10)13-4-11-6-17(22-9-15(11)16(21)7-13)23-19(26)14-5-12(14)8-20/h5-8,10-11,13,18,20H,3-4,9,27H2,1-2H3,(H,28,29,31);3-4,6-8,10,15,17,27H,2,5,25H2,1H3,(H,26,28,29);5,7-8,10-11,13,15H,2-4,6,22H2,1H3,(H,23,24,27);5-6,8-9,11-12H,2-4,22H2,1H3,(H,23,24,27);2,4,6-7,9,12,14H,3,5,21H2,1H3,(H,22,23,26)/t18-,20+;15-,17+;11?,13-,15+;9-,11-,12+;12-,14+/m11100/s1
• InChIKey: SUWUHXOEEPOIHE-DYVPBJANSA-N
• XLogP: 16.99
• TPSA: 558.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1888.11
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

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-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 160944138) is cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)[C@H]5C[C@@H]5C#N)cc4c3)cc2O1.CC1=CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CC1CCCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCCC(=O)c1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c(C)c1.C[C@H]1CCC(=O)N1c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F.

What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is SUWUHXOEEPOIHE-DYVPBJANSA-N. The full InChI is InChI=1S/C25H24N4O2.C23H19N5O2.C20H21N5O2.C19H18FN5O2.C19H17N5O2/c1-3-4-23(30)15-5-6-19(14(2)7-15)16-8-17-11-24(28-13-21(17)22(27)10-16)29-25(31)20-9-18(20)12-26;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;1-11-3-2-4-19(26)25(11)14-5-12-7-18(23-10-16(12)17(22)8-14)24-20(27)15-6-13(15)9-21;1-9-2-3-16(26)25(9)14-5-10-6-15(23-8-13(10)18(22)17(14)20)24-19(27)12-4-11(12)7-21;1-10-2-3-18(25)24(10)13-4-11-6-17(22-9-15(11)16(21)7-13)23-19(26)14-5-12(14)8-20/h5-8,10-11,13,18,20H,3-4,9,27H2,1-2H3,(H,28,29,31);3-4,6-8,10,15,17,27H,2,5,25H2,1H3,(H,26,28,29);5,7-8,10-11,13,15H,2-4,6,22H2,1H3,(H,23,24,27);5-6,8-9,11-12H,2-4,22H2,1H3,(H,23,24,27);2,4,6-7,9,12,14H,3,5,21H2,1H3,(H,22,23,26)/t18-,20+;15-,17+;11?,13-,15+;9-,11-,12+;12-,14+/m11100/s1.

What are the key properties of cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 1888.11 g/mol, XLogP of 16.99, 18 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[8-amino-6-(4-butanoyl-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-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-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-pyrrol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 160944138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).