1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

C29H39ClN4O2 — CID 133068726

About 1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (PubChem CID 133068726) has the molecular formula C29H39ClN4O2 and a molecular weight of 511.11 g/mol. Its IUPAC name is 1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 133068726
• Molecular Formula: C29H39ClN4O2
• Molecular Weight: 511.11 g/mol
• Exact Mass: 510.28
• IUPAC Name: 1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2ccc(Cl)c(N3CCCC3)c2)Cc2ccccc21
• InChI: InChI=1S/C29H39ClN4O2/c1-22(2)19-28(35)34-16-8-13-31(3)17-18-33(21-24-9-4-5-10-26(24)34)29(36)23-11-12-25(30)27(20-23)32-14-6-7-15-32/h4-5,9-12,20,22H,6-8,13-19,21H2,1-3H3
• InChIKey: AKGVUAUTUCYYDQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.11
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (CID 133068726) is 1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2ccc(Cl)c(N3CCCC3)c2)Cc2ccccc21.

What is the InChIKey of 1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The InChIKey is AKGVUAUTUCYYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O2/c1-22(2)19-28(35)34-16-8-13-31(3)17-18-33(21-24-9-4-5-10-26(24)34)29(36)23-11-12-25(30)27(20-23)32-14-6-7-15-32/h4-5,9-12,20,22H,6-8,13-19,21H2,1-3H3.

What are the key properties of 1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 511.11 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 133068726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).