1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-phenylpropan-1-one

C33H38ClN3O2 — CID 110068176

About 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-phenylpropan-1-one

1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-phenylpropan-1-one (PubChem CID 110068176) has the molecular formula C33H38ClN3O2 and a molecular weight of 544.14 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]-3-phenylpropan-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]-3-phenylpropan-1-one
• PubChem CID: 110068176
• Molecular Formula: C33H38ClN3O2
• Molecular Weight: 544.14 g/mol
• Exact Mass: 543.27
• IUPAC Name: 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-phenylpropan-1-one
• SMILES: O=C(CCc1ccccc1)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1
• InChI: InChI=1S/C33H38ClN3O2/c34-30-17-12-27(13-18-30)24-35-20-6-22-36(32(38)19-14-26-8-2-1-3-9-26)25-29-10-4-5-11-31(29)37(23-7-21-35)33(39)28-15-16-28/h1-5,8-13,17-18,28H,6-7,14-16,19-25H2
• InChIKey: TXLUPFXJOHVQMR-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.14
LogP ≤ 5	6.34
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]-3-phenylpropan-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]-3-phenylpropan-1-one (CID 110068176) is 1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-phenylpropan-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]-3-phenylpropan-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]-3-phenylpropan-1-one is O=C(CCc1ccccc1)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]-3-phenylpropan-1-one?

The InChIKey is TXLUPFXJOHVQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O2/c34-30-17-12-27(13-18-30)24-35-20-6-22-36(32(38)19-14-26-8-2-1-3-9-26)25-29-10-4-5-11-31(29)37(23-7-21-35)33(39)28-15-16-28/h1-5,8-13,17-18,28H,6-7,14-16,19-25H2.

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]-3-phenylpropan-1-one?

1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-phenylpropan-1-one has a molecular weight of 544.14 g/mol, XLogP of 6.34, 6 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]-3-phenylpropan-1-one is sourced from PubChem (CID 110068176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).