N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride

C30H31ClN4O3 — CID 159029873

About N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride

N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride (PubChem CID 159029873) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride
• PubChem CID: 159029873
• Molecular Formula: C30H31ClN4O3
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride
• SMILES: CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3CC(=O)c3cnc4ccccc4c3)cc2)CC1.Cl
• InChI: InChI=1S/C30H30N4O3.ClH/c1-33-14-5-15-34(17-16-33)25-12-10-21(11-13-25)30(37)32-29-23(7-4-9-27(29)35)19-28(36)24-18-22-6-2-3-8-26(22)31-20-24;/h2-4,6-13,18,20,35H,5,14-17,19H2,1H3,(H,32,37);1H
• InChIKey: RBBJNGGYLUIVEA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride?

The IUPAC name of N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride (CID 159029873) is N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride?

The canonical SMILES for N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride is CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3CC(=O)c3cnc4ccccc4c3)cc2)CC1.Cl.

What is the InChIKey of N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride?

The InChIKey is RBBJNGGYLUIVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3.ClH/c1-33-14-5-15-34(17-16-33)25-12-10-21(11-13-25)30(37)32-29-23(7-4-9-27(29)35)19-28(36)24-18-22-6-2-3-8-26(22)31-20-24;/h2-4,6-13,18,20,35H,5,14-17,19H2,1H3,(H,32,37);1H.

What are the key properties of N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride?

N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride has a molecular weight of 531.06 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 159029873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).