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]ethanone

C32H35ClN6O3 — CID 133070083

IUPAC1-[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]ethanone
SMILESCOc1ccc(-n2nnc(C(=O)N3CCN(Cc4ccccc4)CCCN(C(C)=O)c4cc(Cl)ccc4C3)c2C)cc1
InChIInChI=1S/C32H35ClN6O3/c1-23-31(34-35-39(23)28-12-14-29(42-3)15-13-28)32(41)37-19-18-36(21-25-8-5-4-6-9-25)16-7-17-38(24(2)40)30-20-27(33)11-10-26(30)22-37/h4-6,8-15,20H,7,16-19,21-22H2,1-3H3
InChIKeyHWYABJOCNZLZLK-UHFFFAOYSA-N
MW587.12 g/mol
LogP5.14
Rot. Bonds5

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]ethanone

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]ethanone (PubChem CID 133070083) has the molecular formula C32H35ClN6O3 and a molecular weight of 587.12 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]ethanone.

Molecular Properties

Compound Name1-[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]ethanone
PubChem CID133070083
Molecular FormulaC32H35ClN6O3
Molecular Weight587.12 g/mol
Exact Mass586.25
IUPAC Name1-[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]ethanone
SMILESCOc1ccc(-n2nnc(C(=O)N3CCN(Cc4ccccc4)CCCN(C(C)=O)c4cc(Cl)ccc4C3)c2C)cc1
InChIInChI=1S/C32H35ClN6O3/c1-23-31(34-35-39(23)28-12-14-29(42-3)15-13-28)32(41)37-19-18-36(21-25-8-5-4-6-9-25)16-7-17-38(24(2)40)30-20-27(33)11-10-26(30)22-37/h4-6,8-15,20H,7,16-19,21-22H2,1-3H3
InChIKeyHWYABJOCNZLZLK-UHFFFAOYSA-N
XLogP5.14
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.12
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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]ethanone with MolForge

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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]ethanone?
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]ethanone (CID 133070083) 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]ethanone.
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]ethanone?
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]ethanone is COc1ccc(-n2nnc(C(=O)N3CCN(Cc4ccccc4)CCCN(C(C)=O)c4cc(Cl)ccc4C3)c2C)cc1.
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]ethanone?
The InChIKey is HWYABJOCNZLZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN6O3/c1-23-31(34-35-39(23)28-12-14-29(42-3)15-13-28)32(41)37-19-18-36(21-25-8-5-4-6-9-25)16-7-17-38(24(2)40)30-20-27(33)11-10-26(30)22-37/h4-6,8-15,20H,7,16-19,21-22H2,1-3H3.
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]ethanone?
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]ethanone has a molecular weight of 587.12 g/mol, XLogP of 5.14, 5 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]ethanone is sourced from PubChem (CID 133070083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).