2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

C34H39N5O3 — CID 133080360

About 2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 133080360) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• PubChem CID: 133080360
• Molecular Formula: C34H39N5O3
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.31
• IUPAC Name: 2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• SMILES: COCC(=O)N1CCCCCCCN(C(=O)c2cccc(Cn3ccnc3C)c2)Cc2cc(-c3cccnc3)ccc21
• InChI: InChI=1S/C34H39N5O3/c1-26-36-16-19-37(26)23-27-10-8-11-29(20-27)34(41)38-17-6-4-3-5-7-18-39(33(40)25-42-2)32-14-13-28(21-31(32)24-38)30-12-9-15-35-22-30/h8-16,19-22H,3-7,17-18,23-25H2,1-2H3
• InChIKey: CVISLKKJVSMQRO-UHFFFAOYSA-N
• XLogP: 5.89
• 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	565.72
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The IUPAC name of 2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 133080360) is 2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

What is the SMILES notation for 2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The canonical SMILES for 2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is COCC(=O)N1CCCCCCCN(C(=O)c2cccc(Cn3ccnc3C)c2)Cc2cc(-c3cccnc3)ccc21.

What is the InChIKey of 2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The InChIKey is CVISLKKJVSMQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-26-36-16-19-37(26)23-27-10-8-11-29(20-27)34(41)38-17-6-4-3-5-7-18-39(33(40)25-42-2)32-14-13-28(21-31(32)24-38)30-12-9-15-35-22-30/h8-16,19-22H,3-7,17-18,23-25H2,1-2H3.

What are the key properties of 2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 565.72 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 133080360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).