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-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C99H86N26O9 — CID 158495663

About 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-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)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-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 158495663) has the molecular formula C99H86N26O9 and a molecular weight of 1783.95 g/mol. Its IUPAC name is 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-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 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-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 158495663
• Molecular Formula: C99H86N26O9
• Molecular Weight: 1783.95 g/mol
• Exact Mass: 1782.71
• IUPAC Name: 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-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-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.CC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.Cn1c(=O)n(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c2ccccc21.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cc[nH]c3)cc(N)c2cn1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3C(=O)Cc4ccccc43)cc(N)c2cn1
• InChI: InChI=1S/C22H18N6O2.C22H17N5O2.C19H19N5O2.C18H17N5O2.C18H15N5O/c1-27-18-4-2-3-5-19(18)28(22(27)30)14-6-12-8-20(25-11-16(12)17(24)9-14)26-21(29)15-7-13(15)10-23;23-10-14-6-16(14)22(29)26-20-7-13-5-15(9-18(24)17(13)11-25-20)27-19-4-2-1-3-12(19)8-21(27)28;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;19-7-13-4-14(13)18(24)23-17-6-12-3-11(10-1-2-21-8-10)5-16(20)15(12)9-22-17/h2-6,8-9,11,13,15H,7,24H2,1H3,(H,25,26,29);1-5,7,9,11,14,16H,6,8,24H2,(H,25,26,29);4,6-7,9-10,12,14H,2-3,5,21H2,1H3,(H,22,23,26);2,4-5,7,12-13,16,21H,1,3,8,20H2,(H,22,23,24);1-3,5-6,8-9,13-14,21H,4,20H2,(H,22,23,24)/t13-,15+;14-,16+;10?,12-,14+;12-,13+,16?;13-,14+/m11011/s1
• InChIKey: HJGGIPUVIAZHCU-IXNPTCORSA-N
• XLogP: 13.08
• TPSA: 563.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1783.95
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

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-(2-methylidene-1,3-oxazolidin-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of 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-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 158495663) is 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-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

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

The canonical SMILES for 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-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-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.CC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.Cn1c(=O)n(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c2ccccc21.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cc[nH]c3)cc(N)c2cn1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3C(=O)Cc4ccccc43)cc(N)c2cn1.

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

The InChIKey is HJGGIPUVIAZHCU-IXNPTCORSA-N. The full InChI is InChI=1S/C22H18N6O2.C22H17N5O2.C19H19N5O2.C18H17N5O2.C18H15N5O/c1-27-18-4-2-3-5-19(18)28(22(27)30)14-6-12-8-20(25-11-16(12)17(24)9-14)26-21(29)15-7-13(15)10-23;23-10-14-6-16(14)22(29)26-20-7-13-5-15(9-18(24)17(13)11-25-20)27-19-4-2-1-3-12(19)8-21(27)28;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;19-7-13-4-14(13)18(24)23-17-6-12-3-11(10-1-2-21-8-10)5-16(20)15(12)9-22-17/h2-6,8-9,11,13,15H,7,24H2,1H3,(H,25,26,29);1-5,7,9,11,14,16H,6,8,24H2,(H,25,26,29);4,6-7,9-10,12,14H,2-3,5,21H2,1H3,(H,22,23,26);2,4-5,7,12-13,16,21H,1,3,8,20H2,(H,22,23,24);1-3,5-6,8-9,13-14,21H,4,20H2,(H,22,23,24)/t13-,15+;14-,16+;10?,12-,14+;12-,13+,16?;13-,14+/m11011/s1.

What are the key properties of 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-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)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-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 1783.95 g/mol, XLogP of 13.08, 15 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 158495663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).