1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one

C34H39ClN6O3 — CID 110074823

About 1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one

1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one (PubChem CID 110074823) has the molecular formula C34H39ClN6O3 and a molecular weight of 615.18 g/mol. Its IUPAC name is 1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one
• PubChem CID: 110074823
• Molecular Formula: C34H39ClN6O3
• Molecular Weight: 615.18 g/mol
• Exact Mass: 614.28
• IUPAC Name: 1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one
• SMILES: CCCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2nnn(-c3ccc(OC)cc3)c2C)Cc2ccc(Cl)cc21
• InChI: InChI=1S/C34H39ClN6O3/c1-4-9-32(42)40-19-8-18-38(23-26-10-6-5-7-11-26)20-21-39(24-27-12-13-28(35)22-31(27)40)34(43)33-25(2)41(37-36-33)29-14-16-30(44-3)17-15-29/h5-7,10-17,22H,4,8-9,18-21,23-24H2,1-3H3
• InChIKey: ORIQLTATMYRKDN-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.18
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one?

The IUPAC name of 1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one (CID 110074823) is 1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one.

What is the SMILES notation for 1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one?

The canonical SMILES for 1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one is CCCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2nnn(-c3ccc(OC)cc3)c2C)Cc2ccc(Cl)cc21.

What is the InChIKey of 1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one?

The InChIKey is ORIQLTATMYRKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN6O3/c1-4-9-32(42)40-19-8-18-38(23-26-10-6-5-7-11-26)20-21-39(24-27-12-13-28(35)22-31(27)40)34(43)33-25(2)41(37-36-33)29-14-16-30(44-3)17-15-29/h5-7,10-17,22H,4,8-9,18-21,23-24H2,1-3H3.

What are the key properties of 1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one?

1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one has a molecular weight of 615.18 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one is sourced from PubChem (CID 110074823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).