1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone

C28H43ClN4O3 — CID 133073682

About 1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone

1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone (PubChem CID 133073682) has the molecular formula C28H43ClN4O3 and a molecular weight of 519.13 g/mol. Its IUPAC name is 1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone
• PubChem CID: 133073682
• Molecular Formula: C28H43ClN4O3
• Molecular Weight: 519.13 g/mol
• Exact Mass: 518.30
• IUPAC Name: 1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCCN(C(C)C)CCN(C(=O)C2CN(C3CCCCC3)C2)Cc2ccc(Cl)cc21
• InChI: InChI=1S/C28H43ClN4O3/c1-21(2)30-12-7-13-33(27(34)20-36-3)26-16-24(29)11-10-22(26)17-31(15-14-30)28(35)23-18-32(19-23)25-8-5-4-6-9-25/h10-11,16,21,23,25H,4-9,12-15,17-20H2,1-3H3
• InChIKey: VKCXFFNCMXOGAZ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.13
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone?

The IUPAC name of 1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone (CID 133073682) is 1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone?

The canonical SMILES for 1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone is COCC(=O)N1CCCN(C(C)C)CCN(C(=O)C2CN(C3CCCCC3)C2)Cc2ccc(Cl)cc21.

What is the InChIKey of 1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone?

The InChIKey is VKCXFFNCMXOGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43ClN4O3/c1-21(2)30-12-7-13-33(27(34)20-36-3)26-16-24(29)11-10-22(26)17-31(15-14-30)28(35)23-18-32(19-23)25-8-5-4-6-9-25/h10-11,16,21,23,25H,4-9,12-15,17-20H2,1-3H3.

What are the key properties of 1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone?

1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone has a molecular weight of 519.13 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone is sourced from PubChem (CID 133073682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).