10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid

C30H35N3O3 — CID 133078438

About 10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid

10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid (PubChem CID 133078438) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid.

Molecular Properties

• Compound Name: 10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
• PubChem CID: 133078438
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: 10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
• SMILES: CCc1ccc(CN2CCCCCCCN(C(=O)c3cccnc3)c3ccc(C(=O)O)cc3C2)cc1
• InChI: InChI=1S/C30H35N3O3/c1-2-23-10-12-24(13-11-23)21-32-17-6-4-3-5-7-18-33(29(34)26-9-8-16-31-20-26)28-15-14-25(30(35)36)19-27(28)22-32/h8-16,19-20H,2-7,17-18,21-22H2,1H3,(H,35,36)
• InChIKey: ZBCMSMPEYHMXMJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?

The IUPAC name of 10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid (CID 133078438) is 10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid.

What is the SMILES notation for 10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?

The canonical SMILES for 10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid is CCc1ccc(CN2CCCCCCCN(C(=O)c3cccnc3)c3ccc(C(=O)O)cc3C2)cc1.

What is the InChIKey of 10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?

The InChIKey is ZBCMSMPEYHMXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-2-23-10-12-24(13-11-23)21-32-17-6-4-3-5-7-18-33(29(34)26-9-8-16-31-20-26)28-15-14-25(30(35)36)19-27(28)22-32/h8-16,19-20H,2-7,17-18,21-22H2,1H3,(H,35,36).

What are the key properties of 10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?

10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid has a molecular weight of 485.63 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid is sourced from PubChem (CID 133078438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).