(6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C24H29N5O — CID 92587275

About (6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92587275) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is (6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: (6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 92587275
• Molecular Formula: C24H29N5O
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.24
• IUPAC Name: (6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: CCCN1CCN(Cc2ncc[nH]2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O
• InChI: InChI=1S/C24H29N5O/c1-2-13-29-15-14-28(18-23-26-11-12-27-23)17-21(24(29)30)16-20-5-3-4-6-22(20)19-7-9-25-10-8-19/h3-12,21H,2,13-18H2,1H3,(H,26,27)/t21-/m0/s1
• InChIKey: WXCQSQPRXWMRFS-NRFANRHFSA-N
• XLogP: 3.38
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

The IUPAC name of (6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92587275) is (6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

What is the SMILES notation for (6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for (6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(Cc2ncc[nH]2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O.

What is the InChIKey of (6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

The InChIKey is WXCQSQPRXWMRFS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N5O/c1-2-13-29-15-14-28(18-23-26-11-12-27-23)17-21(24(29)30)16-20-5-3-4-6-22(20)19-7-9-25-10-8-19/h3-12,21H,2,13-18H2,1H3,(H,26,27)/t21-/m0/s1.

What are the key properties of (6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

(6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 403.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92587275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).