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

C33H33ClN4O2 — CID 110075063

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

[6-benzyl-14-chloro-9-(quinoline-6-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone (PubChem CID 110075063) has the molecular formula C33H33ClN4O2 and a molecular weight of 553.11 g/mol. Its IUPAC name is [6-benzyl-14-chloro-9-(quinoline-6-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-(quinoline-6-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone
• PubChem CID: 110075063
• Molecular Formula: C33H33ClN4O2
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.23
• IUPAC Name: [6-benzyl-14-chloro-9-(quinoline-6-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone
• SMILES: O=C(c1ccc2ncccc2c1)N1CCN(Cc2ccccc2)CCCN(C(=O)C2CC2)c2cc(Cl)ccc2C1
• InChI: InChI=1S/C33H33ClN4O2/c34-29-13-11-28-23-37(32(39)27-12-14-30-26(20-27)8-4-15-35-30)19-18-36(22-24-6-2-1-3-7-24)16-5-17-38(31(28)21-29)33(40)25-9-10-25/h1-4,6-8,11-15,20-21,25H,5,9-10,16-19,22-23H2
• InChIKey: SITOWFDGSDDXFX-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [6-benzyl-14-chloro-9-(quinoline-6-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-(quinoline-6-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone (CID 110075063) is [6-benzyl-14-chloro-9-(quinoline-6-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-(quinoline-6-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-(quinoline-6-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone is O=C(c1ccc2ncccc2c1)N1CCN(Cc2ccccc2)CCCN(C(=O)C2CC2)c2cc(Cl)ccc2C1.

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

The InChIKey is SITOWFDGSDDXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O2/c34-29-13-11-28-23-37(32(39)27-12-14-30-26(20-27)8-4-15-35-30)19-18-36(22-24-6-2-1-3-7-24)16-5-17-38(31(28)21-29)33(40)25-9-10-25/h1-4,6-8,11-15,20-21,25H,5,9-10,16-19,22-23H2.

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

[6-benzyl-14-chloro-9-(quinoline-6-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone has a molecular weight of 553.11 g/mol, XLogP of 6.18, 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-(quinoline-6-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 110075063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).