[6-benzyl-14-chloro-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone

C29H31ClN4O2 — CID 133073753

About [6-benzyl-14-chloro-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone

[6-benzyl-14-chloro-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone (PubChem CID 133073753) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is [6-benzyl-14-chloro-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [6-benzyl-14-chloro-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone
• PubChem CID: 133073753
• Molecular Formula: C29H31ClN4O2
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.21
• IUPAC Name: [6-benzyl-14-chloro-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone
• SMILES: O=C(c1cccnc1)N1CCN(Cc2ccccc2)CCCN(C(=O)C2CC2)c2cc(Cl)ccc2C1
• InChI: InChI=1S/C29H31ClN4O2/c30-26-12-11-25-21-33(28(35)24-8-4-13-31-19-24)17-16-32(20-22-6-2-1-3-7-22)14-5-15-34(27(25)18-26)29(36)23-9-10-23/h1-4,6-8,11-13,18-19,23H,5,9-10,14-17,20-21H2
• InChIKey: ZTSULDADPXWPCB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [6-benzyl-14-chloro-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone (CID 133073753) is [6-benzyl-14-chloro-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone.

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

The canonical SMILES for [6-benzyl-14-chloro-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone is O=C(c1cccnc1)N1CCN(Cc2ccccc2)CCCN(C(=O)C2CC2)c2cc(Cl)ccc2C1.

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

The InChIKey is ZTSULDADPXWPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c30-26-12-11-25-21-33(28(35)24-8-4-13-31-19-24)17-16-32(20-22-6-2-1-3-7-22)14-5-15-34(27(25)18-26)29(36)23-9-10-23/h1-4,6-8,11-13,18-19,23H,5,9-10,14-17,20-21H2.

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

[6-benzyl-14-chloro-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone has a molecular weight of 503.05 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-benzyl-14-chloro-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 133073753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).