cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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

C103H98N24O9 — CID 158836377

About cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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 158836377) has the molecular formula C103H98N24O9 and a molecular weight of 1816.08 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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: 158836377
• Molecular Formula: C103H98N24O9
• Molecular Weight: 1816.08 g/mol
• Exact Mass: 1814.79
• IUPAC Name: cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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=C1NCC(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)O1.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.Cc1c(N)cccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
• InChI: InChI=1S/C25H24N4O2.C21H19N5O.C20H21N5O2.C19H17N5O2.C18H17N5O2/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;1-11-15(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;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;1-10-2-3-18(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;1-9-21-8-16(25-9)11-2-10-5-17(22-7-14(10)15(20)4-11)23-18(24)13-3-12(13)6-19/h5-8,10-11,13,18,20H,3-4,9,27H2,1-2H3,(H,28,29,31);2-5,7-8,10,14,16H,6,23-24H2,1H3,(H,25,26,27);5,7-8,10-11,13,15H,2-4,6,22H2,1H3,(H,23,24,27);2,4,6-7,9,12,14H,3,5,21H2,1H3,(H,22,23,26);2,4-5,7,12-13,16,21H,1,3,8,20H2,(H,22,23,24)/t18-,20+;14-,16+;11?,13-,15+;12-,14+;12-,13+,16?/m10101/s1
• InChIKey: IXRPAILCNODGCK-PJENXMBGSA-N
• XLogP: 15.77
• TPSA: 563.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1816.08
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	12
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-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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 158836377) is cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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=C1NCC(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)O1.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.Cc1c(N)cccc1-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-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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 IXRPAILCNODGCK-PJENXMBGSA-N. The full InChI is InChI=1S/C25H24N4O2.C21H19N5O.C20H21N5O2.C19H17N5O2.C18H17N5O2/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;1-11-15(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;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;1-10-2-3-18(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;1-9-21-8-16(25-9)11-2-10-5-17(22-7-14(10)15(20)4-11)23-18(24)13-3-12(13)6-19/h5-8,10-11,13,18,20H,3-4,9,27H2,1-2H3,(H,28,29,31);2-5,7-8,10,14,16H,6,23-24H2,1H3,(H,25,26,27);5,7-8,10-11,13,15H,2-4,6,22H2,1H3,(H,23,24,27);2,4,6-7,9,12,14H,3,5,21H2,1H3,(H,22,23,26);2,4-5,7,12-13,16,21H,1,3,8,20H2,(H,22,23,24)/t18-,20+;14-,16+;11?,13-,15+;12-,14+;12-,13+,16?/m10101/s1.

What are the key properties of cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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 1816.08 g/mol, XLogP of 15.77, 18 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-N-[8-amino-6-(3-amino-2-methylphenyl)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-(1S,2S)-N-[8-amino-6-(2-methylidene-1,3-oxazolidin-5-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 158836377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).