cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium

C28H35N4O2+ — CID 2412580

About cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium

cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium (PubChem CID 2412580) has the molecular formula C28H35N4O2+ and a molecular weight of 459.61 g/mol. Its IUPAC name is cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium.

Molecular Properties

• Compound Name: cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium
• PubChem CID: 2412580
• Molecular Formula: C28H35N4O2+
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.28
• IUPAC Name: cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium
• SMILES: C[NH+](Cc1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C1CCCCC1
• InChI: InChI=1S/C28H34N4O2/c1-31(22-11-4-2-5-12-22)19-21-10-7-8-13-24(21)30-27(33)20-15-16-23-25(18-20)29-26-14-6-3-9-17-32(26)28(23)34/h7-8,10,13,15-16,18,22H,2-6,9,11-12,14,17,19H2,1H3,(H,30,33)/p+1
• InChIKey: KMWGUZQTMAJMLF-UHFFFAOYSA-O
• XLogP: 3.72
• TPSA: 68.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium?

The IUPAC name of cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium (CID 2412580) is cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium.

What is the SMILES notation for cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium?

The canonical SMILES for cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium is C[NH+](Cc1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C1CCCCC1.

What is the InChIKey of cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium?

The InChIKey is KMWGUZQTMAJMLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34N4O2/c1-31(22-11-4-2-5-12-22)19-21-10-7-8-13-24(21)30-27(33)20-15-16-23-25(18-20)29-26-14-6-3-9-17-32(26)28(23)34/h7-8,10,13,15-16,18,22H,2-6,9,11-12,14,17,19H2,1H3,(H,30,33)/p+1.

What are the key properties of cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium?

cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium has a molecular weight of 459.61 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium is sourced from PubChem (CID 2412580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).