3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid

C29H33N5O3 — CID 135149217

About 3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid

3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 135149217) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
• PubChem CID: 135149217
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: 3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
• SMILES: CCC1CN(Cc2cc(C(CC(=O)O)c3ncc4c(nnn4C)c3C)ccc2C)Cc2ccccc2O1
• InChI: InChI=1S/C29H33N5O3/c1-5-23-17-34(15-21-8-6-7-9-26(21)37-23)16-22-12-20(11-10-18(22)2)24(13-27(35)36)28-19(3)29-25(14-30-28)33(4)32-31-29/h6-12,14,23-24H,5,13,15-17H2,1-4H3,(H,35,36)
• InChIKey: HOJGJPSFGDMSBZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid?

The IUPAC name of 3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid (CID 135149217) is 3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid.

What is the SMILES notation for 3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid?

The canonical SMILES for 3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid is CCC1CN(Cc2cc(C(CC(=O)O)c3ncc4c(nnn4C)c3C)ccc2C)Cc2ccccc2O1.

What is the InChIKey of 3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid?

The InChIKey is HOJGJPSFGDMSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-5-23-17-34(15-21-8-6-7-9-26(21)37-23)16-22-12-20(11-10-18(22)2)24(13-27(35)36)28-19(3)29-25(14-30-28)33(4)32-31-29/h6-12,14,23-24H,5,13,15-17H2,1-4H3,(H,35,36).

What are the key properties of 3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid?

3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 499.62 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 135149217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).