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

C29H33N3O3 — CID 133078410

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

10-[(3-methylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid (PubChem CID 133078410) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 10-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
• PubChem CID: 133078410
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: 10-[(3-methylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
• SMILES: Cc1cccc(CN2CCCCCCCN(C(=O)c3cccnc3)c3ccc(C(=O)O)cc3C2)c1
• InChI: InChI=1S/C29H33N3O3/c1-22-9-7-10-23(17-22)20-31-15-5-3-2-4-6-16-32(28(33)25-11-8-14-30-19-25)27-13-12-24(29(34)35)18-26(27)21-31/h7-14,17-19H,2-6,15-16,20-21H2,1H3,(H,34,35)
• InChIKey: NDYDOMCKDQQVFB-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid (CID 133078410) is 10-[(3-methylphenyl)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-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid is Cc1cccc(CN2CCCCCCCN(C(=O)c3cccnc3)c3ccc(C(=O)O)cc3C2)c1.

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

The InChIKey is NDYDOMCKDQQVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-22-9-7-10-23(17-22)20-31-15-5-3-2-4-6-16-32(28(33)25-11-8-14-30-19-25)27-13-12-24(29(34)35)18-26(27)21-31/h7-14,17-19H,2-6,15-16,20-21H2,1H3,(H,34,35).

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

10-[(3-methylphenyl)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 471.60 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(3-methylphenyl)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 133078410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).