3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one

C33H38ClN5O3 — CID 133080322

About 3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one

3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one (PubChem CID 133080322) has the molecular formula C33H38ClN5O3 and a molecular weight of 588.15 g/mol. Its IUPAC name is 3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one
• PubChem CID: 133080322
• Molecular Formula: C33H38ClN5O3
• Molecular Weight: 588.15 g/mol
• Exact Mass: 587.27
• IUPAC Name: 3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one
• SMILES: COCC(=O)N1CCCCCCCN(C(=O)CCc2nc3cccc(Cl)c3n2C)Cc2cc(-c3cccnc3)ccc21
• InChI: InChI=1S/C33H38ClN5O3/c1-37-30(36-28-12-8-11-27(34)33(28)37)15-16-31(40)38-18-6-4-3-5-7-19-39(32(41)23-42-2)29-14-13-24(20-26(29)22-38)25-10-9-17-35-21-25/h8-14,17,20-21H,3-7,15-16,18-19,22-23H2,1-2H3
• InChIKey: KJVMIKMZBGPWRY-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.15
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one?

The IUPAC name of 3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one (CID 133080322) is 3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one.

What is the SMILES notation for 3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one?

The canonical SMILES for 3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one is COCC(=O)N1CCCCCCCN(C(=O)CCc2nc3cccc(Cl)c3n2C)Cc2cc(-c3cccnc3)ccc21.

What is the InChIKey of 3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one?

The InChIKey is KJVMIKMZBGPWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O3/c1-37-30(36-28-12-8-11-27(34)33(28)37)15-16-31(40)38-18-6-4-3-5-7-19-39(32(41)23-42-2)29-14-13-24(20-26(29)22-38)25-10-9-17-35-21-25/h8-14,17,20-21H,3-7,15-16,18-19,22-23H2,1-2H3.

What are the key properties of 3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one?

3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one has a molecular weight of 588.15 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one is sourced from PubChem (CID 133080322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).