N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide

C25H29N5O4 — CID 162478714

About N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide

N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide (PubChem CID 162478714) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide
• PubChem CID: 162478714
• Molecular Formula: C25H29N5O4
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.22
• IUPAC Name: N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CC4CC4CC3C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
• InChI: InChI=1S/C25H29N5O4/c1-34-22-6-2-5-19-18(22)11-20(29-19)25(33)30-13-16-8-15(16)10-21(30)24(32)28-17(12-26)9-14-4-3-7-27-23(14)31/h2,5-6,11,14-17,21,29H,3-4,7-10,13H2,1H3,(H,27,31)(H,28,32)/t14-,15?,16?,17-,21?/m0/s1
• InChIKey: ZKJFSIAUWZGUNP-QCEFKPPOSA-N
• XLogP: 1.95
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide?

The IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide (CID 162478714) is N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide?

The canonical SMILES for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4CC4CC3C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12.

What is the InChIKey of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide?

The InChIKey is ZKJFSIAUWZGUNP-QCEFKPPOSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-34-22-6-2-5-19-18(22)11-20(29-19)25(33)30-13-16-8-15(16)10-21(30)24(32)28-17(12-26)9-14-4-3-7-27-23(14)31/h2,5-6,11,14-17,21,29H,3-4,7-10,13H2,1H3,(H,27,31)(H,28,32)/t14-,15?,16?,17-,21?/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide?

N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide is sourced from PubChem (CID 162478714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).