(2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide

C38H43ClN4O3 — CID 177341002

About (2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide

(2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide (PubChem CID 177341002) has the molecular formula C38H43ClN4O3 and a molecular weight of 639.24 g/mol. Its IUPAC name is (2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide.

Molecular Properties

• Compound Name: (2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide
• PubChem CID: 177341002
• Molecular Formula: C38H43ClN4O3
• Molecular Weight: 639.24 g/mol
• Exact Mass: 638.30
• IUPAC Name: (2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide
• SMILES: CC/C=C/C=C(/C(=O)Nc1cccc(-c2cccc(-c3cc4c(c(OC)n3)C(N3CC5CC5C3)CC4)c2Cl)c1CC)C(=O)N(C)C
• InChI: InChI=1S/C38H43ClN4O3/c1-6-8-9-12-30(38(45)42(3)4)36(44)40-31-16-11-13-27(26(31)7-2)28-14-10-15-29(35(28)39)32-20-23-17-18-33(34(23)37(41-32)46-5)43-21-24-19-25(24)22-43/h8-16,20,24-25,33H,6-7,17-19,21-22H2,1-5H3,(H,40,44)/b9-8+,30-12-
• InChIKey: MNWZPMKFTHRNMC-AMNRTGQJSA-N
• XLogP: 7.50
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.24
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide?

The IUPAC name of (2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide (CID 177341002) is (2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide.

What is the SMILES notation for (2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide?

The canonical SMILES for (2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide is CC/C=C/C=C(/C(=O)Nc1cccc(-c2cccc(-c3cc4c(c(OC)n3)C(N3CC5CC5C3)CC4)c2Cl)c1CC)C(=O)N(C)C.

What is the InChIKey of (2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide?

The InChIKey is MNWZPMKFTHRNMC-AMNRTGQJSA-N. The full InChI is InChI=1S/C38H43ClN4O3/c1-6-8-9-12-30(38(45)42(3)4)36(44)40-31-16-11-13-27(26(31)7-2)28-14-10-15-29(35(28)39)32-20-23-17-18-33(34(23)37(41-32)46-5)43-21-24-19-25(24)22-43/h8-16,20,24-25,33H,6-7,17-19,21-22H2,1-5H3,(H,40,44)/b9-8+,30-12-.

What are the key properties of (2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide?

(2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide has a molecular weight of 639.24 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[3-[3-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-ethylphenyl]-N',N'-dimethyl-2-[(E)-pent-2-enylidene]propanediamide is sourced from PubChem (CID 177341002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).