N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide

C29H36N4O4 — CID 159426689

About N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide

N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 159426689) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 159426689
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CC4(CCCCC4)CC3C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12
• InChI: InChI=1S/C29H36N4O4/c1-37-26-11-7-9-22-21(26)15-23(32-22)28(36)33-18-29(12-5-2-6-13-29)16-24(33)27(35)31-20(17-30)14-19-8-3-4-10-25(19)34/h7,9,11,15,19-20,24,32H,2-6,8,10,12-14,16,18H2,1H3,(H,31,35)/t19-,20-,24?/m0/s1
• InChIKey: TVWFDIRLTWCWTD-ZRENRBBTSA-N
• XLogP: 4.50
• TPSA: 115.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide (CID 159426689) is N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4(CCCCC4)CC3C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12.

What is the InChIKey of N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is TVWFDIRLTWCWTD-ZRENRBBTSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-37-26-11-7-9-22-21(26)15-23(32-22)28(36)33-18-29(12-5-2-6-13-29)16-24(33)27(35)31-20(17-30)14-19-8-3-4-10-25(19)34/h7,9,11,15,19-20,24,32H,2-6,8,10,12-14,16,18H2,1H3,(H,31,35)/t19-,20-,24?/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?

N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 504.63 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 159426689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).