(2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide

C39H52Cl2F3N7O4 — CID 167522669

About (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide

(2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide (PubChem CID 167522669) has the molecular formula C39H52Cl2F3N7O4 and a molecular weight of 810.79 g/mol. Its IUPAC name is (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide
• PubChem CID: 167522669
• Molecular Formula: C39H52Cl2F3N7O4
• Molecular Weight: 810.79 g/mol
• Exact Mass: 809.34
• IUPAC Name: (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide
• SMILES: C/C=C(Cl)/C(C(=C\N)/CC)=C(/C)C(N)C(C)C.COCCC(=O)N1CC2C([C@H]1C(=O)NC(C#N)c1cncc3cccc(Cl)c13)C2(C)C.NC(=O)C(F)(F)F
• InChI: InChI=1S/C23H25ClN4O3.C14H25ClN2.C2H2F3NO/c1-23(2)15-12-28(18(29)7-8-31-3)21(20(15)23)22(30)27-17(9-25)14-11-26-10-13-5-4-6-16(24)19(13)14;1-6-11(8-16)13(12(15)7-2)10(5)14(17)9(3)4;3-2(4,5)1(6)7/h4-6,10-11,15,17,20-21H,7-8,12H2,1-3H3,(H,27,30);7-9,14H,6,16-17H2,1-5H3;(H2,6,7)/b;11-8-,12-7-,13-10-;/t15?,17?,20?,21-;;/m0../s1
• InChIKey: ZZJSTJOJCCRLGQ-RKANWJEOSA-N
• XLogP: 6.80
• TPSA: 190.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.79
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide?

The IUPAC name of (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide (CID 167522669) is (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide.

What is the SMILES notation for (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide?

The canonical SMILES for (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide is C/C=C(Cl)/C(C(=C\N)/CC)=C(/C)C(N)C(C)C.COCCC(=O)N1CC2C([C@H]1C(=O)NC(C#N)c1cncc3cccc(Cl)c13)C2(C)C.NC(=O)C(F)(F)F.

What is the InChIKey of (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide?

The InChIKey is ZZJSTJOJCCRLGQ-RKANWJEOSA-N. The full InChI is InChI=1S/C23H25ClN4O3.C14H25ClN2.C2H2F3NO/c1-23(2)15-12-28(18(29)7-8-31-3)21(20(15)23)22(30)27-17(9-25)14-11-26-10-13-5-4-6-16(24)19(13)14;1-6-11(8-16)13(12(15)7-2)10(5)14(17)9(3)4;3-2(4,5)1(6)7/h4-6,10-11,15,17,20-21H,7-8,12H2,1-3H3,(H,27,30);7-9,14H,6,16-17H2,1-5H3;(H2,6,7)/b;11-8-,12-7-,13-10-;/t15?,17?,20?,21-;;/m0../s1.

What are the key properties of (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide?

(2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide has a molecular weight of 810.79 g/mol, XLogP of 6.80, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(3-methoxypropanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1Z,3Z)-3-[(E)-1-chloroprop-1-enyl]-2-ethyl-4,6-dimethylhepta-1,3-diene-1,5-diamine;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167522669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).