1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one

C28H36ClN3O2 — CID 110068698

About 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one

1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one (PubChem CID 110068698) has the molecular formula C28H36ClN3O2 and a molecular weight of 482.07 g/mol. Its IUPAC name is 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one
• PubChem CID: 110068698
• Molecular Formula: C28H36ClN3O2
• Molecular Weight: 482.07 g/mol
• Exact Mass: 481.25
• IUPAC Name: 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1
• InChI: InChI=1S/C28H36ClN3O2/c1-21(2)27(33)31-17-5-15-30(19-22-9-13-25(29)14-10-22)16-6-18-32(28(34)23-11-12-23)26-8-4-3-7-24(26)20-31/h3-4,7-10,13-14,21,23H,5-6,11-12,15-20H2,1-2H3
• InChIKey: BIRHVJJNYKZWBD-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.07
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one (CID 110068698) is 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1.

What is the InChIKey of 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one?

The InChIKey is BIRHVJJNYKZWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O2/c1-21(2)27(33)31-17-5-15-30(19-22-9-13-25(29)14-10-22)16-6-18-32(28(34)23-11-12-23)26-8-4-3-7-24(26)20-31/h3-4,7-10,13-14,21,23H,5-6,11-12,15-20H2,1-2H3.

What are the key properties of 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one?

1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one has a molecular weight of 482.07 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110068698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).