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

C28H35N5O4 — CID 166744848

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

N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 166744848) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 166744848
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]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)NC(C#N)C[C@@H]3CCCNC3=O)cc12
• InChI: InChI=1S/C28H35N5O4/c1-37-24-9-5-8-21-20(24)14-22(32-21)27(36)33-17-28(10-3-2-4-11-28)15-23(33)26(35)31-19(16-29)13-18-7-6-12-30-25(18)34/h5,8-9,14,18-19,23,32H,2-4,6-7,10-13,15,17H2,1H3,(H,30,34)(H,31,35)/t18-,19?,23?/m0/s1
• InChIKey: YKESOHWFYMAYAM-HGCBZUSOSA-N
• XLogP: 3.27
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide (CID 166744848) is N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]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)NC(C#N)C[C@@H]3CCCNC3=O)cc12.

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

The InChIKey is YKESOHWFYMAYAM-HGCBZUSOSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-37-24-9-5-8-21-20(24)14-22(32-21)27(36)33-17-28(10-3-2-4-11-28)15-23(33)26(35)31-19(16-29)13-18-7-6-12-30-25(18)34/h5,8-9,14,18-19,23,32H,2-4,6-7,10-13,15,17H2,1H3,(H,30,34)(H,31,35)/t18-,19?,23?/m0/s1.

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

N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 166744848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).