2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

C32H35N5O4 — CID 133072572

About 2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 133072572) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-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-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• PubChem CID: 133072572
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: 2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-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)c2c(-c3cccnc3)noc2C)Cc2cc(-c3cccnc3)ccc21
• InChI: InChI=1S/C32H35N5O4/c1-23-30(31(35-41-23)26-11-9-15-34-20-26)32(39)36-16-6-4-3-5-7-17-37(29(38)22-40-2)28-13-12-24(18-27(28)21-36)25-10-8-14-33-19-25/h8-15,18-20H,3-7,16-17,21-22H2,1-2H3
• InChIKey: LBFOQPMMEVQAFS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 101.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-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-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 133072572) is 2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-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-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-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-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-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)c2c(-c3cccnc3)noc2C)Cc2cc(-c3cccnc3)ccc21.

What is the InChIKey of 2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The InChIKey is LBFOQPMMEVQAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-23-30(31(35-41-23)26-11-9-15-34-20-26)32(39)36-16-6-4-3-5-7-17-37(29(38)22-40-2)28-13-12-24(18-27(28)21-36)25-10-8-14-33-19-25/h8-15,18-20H,3-7,16-17,21-22H2,1-2H3.

What are the key properties of 2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 553.66 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 133072572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).