1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone

C37H40ClN5O2 — CID 110065640

About 1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone

1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (PubChem CID 110065640) has the molecular formula C37H40ClN5O2 and a molecular weight of 622.21 g/mol. Its IUPAC name is 1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
• PubChem CID: 110065640
• Molecular Formula: C37H40ClN5O2
• Molecular Weight: 622.21 g/mol
• Exact Mass: 621.29
• IUPAC Name: 1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)C2CN(Cc3ccc(Cl)cc3)C2)Cc2cc(-c3cccnc3)ccc21
• InChI: InChI=1S/C37H40ClN5O2/c1-28(44)43-18-6-17-40(23-29-7-3-2-4-8-29)19-20-42(27-33-21-31(12-15-36(33)43)32-9-5-16-39-22-32)37(45)34-25-41(26-34)24-30-10-13-35(38)14-11-30/h2-5,7-16,21-22,34H,6,17-20,23-27H2,1H3
• InChIKey: SGXYBTHJIMRMMR-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 59.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.21
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The IUPAC name of 1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (CID 110065640) is 1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone.

What is the SMILES notation for 1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The canonical SMILES for 1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)C2CN(Cc3ccc(Cl)cc3)C2)Cc2cc(-c3cccnc3)ccc21.

What is the InChIKey of 1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The InChIKey is SGXYBTHJIMRMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN5O2/c1-28(44)43-18-6-17-40(23-29-7-3-2-4-8-29)19-20-42(27-33-21-31(12-15-36(33)43)32-9-5-16-39-22-32)37(45)34-25-41(26-34)24-30-10-13-35(38)14-11-30/h2-5,7-16,21-22,34H,6,17-20,23-27H2,1H3.

What are the key properties of 1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone has a molecular weight of 622.21 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is sourced from PubChem (CID 110065640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).