N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide

C21H28N6O3 — CID 176586619

About N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide

N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide (PubChem CID 176586619) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide
• PubChem CID: 176586619
• Molecular Formula: C21H28N6O3
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.22
• IUPAC Name: N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide
• SMILES: Cc1nc2cc[nH]c(=O)c2n1C(CC(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O
• InChI: InChI=1S/C21H28N6O3/c1-12(2)9-17(27-13(3)25-16-6-8-24-21(30)18(16)27)20(29)26-15(11-22)10-14-5-4-7-23-19(14)28/h6,8,12,14-15,17H,4-5,7,9-10H2,1-3H3,(H,23,28)(H,24,30)(H,26,29)/t14-,15-,17?/m0/s1
• InChIKey: LGDPLWHCPNNWOC-GIIGEWEBSA-N
• XLogP: 1.54
• TPSA: 132.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide?

The IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide (CID 176586619) is N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide?

The canonical SMILES for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide is Cc1nc2cc[nH]c(=O)c2n1C(CC(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.

What is the InChIKey of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide?

The InChIKey is LGDPLWHCPNNWOC-GIIGEWEBSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-12(2)9-17(27-13(3)25-16-6-8-24-21(30)18(16)27)20(29)26-15(11-22)10-14-5-4-7-23-19(14)28/h6,8,12,14-15,17H,4-5,7,9-10H2,1-3H3,(H,23,28)(H,24,30)(H,26,29)/t14-,15-,17?/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide?

N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide has a molecular weight of 412.49 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-methyl-2-(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)pentanamide is sourced from PubChem (CID 176586619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).