[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone

C28H31N5O — CID 129456635

About [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 129456635) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone
• PubChem CID: 129456635
• Molecular Formula: C28H31N5O
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.25
• IUPAC Name: [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone
• SMILES: Cc1nccn1Cc1cccc(C(=O)N2CCN(C)C[C@H](Cc3cccc4cccnc34)C2)c1
• InChI: InChI=1S/C28H31N5O/c1-21-29-12-13-32(21)19-22-6-3-9-26(16-22)28(34)33-15-14-31(2)18-23(20-33)17-25-8-4-7-24-10-5-11-30-27(24)25/h3-13,16,23H,14-15,17-20H2,1-2H3/t23-/m0/s1
• InChIKey: MLSRXYFRBIASBQ-QHCPKHFHSA-N
• XLogP: 4.03
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone?

The IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 129456635) is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone?

The canonical SMILES for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone is Cc1nccn1Cc1cccc(C(=O)N2CCN(C)C[C@H](Cc3cccc4cccnc34)C2)c1.

What is the InChIKey of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone?

The InChIKey is MLSRXYFRBIASBQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31N5O/c1-21-29-12-13-32(21)19-22-6-3-9-26(16-22)28(34)33-15-14-31(2)18-23(20-33)17-25-8-4-7-24-10-5-11-30-27(24)25/h3-13,16,23H,14-15,17-20H2,1-2H3/t23-/m0/s1.

What are the key properties of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone?

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 453.59 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 129456635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).