3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid

C27H31N3O3 — CID 126618953

About 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid

3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid (PubChem CID 126618953) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
• PubChem CID: 126618953
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
• SMILES: Cc1cccc(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)O)C4)cc2C)c1
• InChI: InChI=1S/C27H31N3O3/c1-18-5-4-6-21(11-18)17-33-25-8-7-22(13-20(25)3)27-28-14-23-16-30(10-9-24(23)29-27)15-19(2)12-26(31)32/h4-8,11,13-14,19H,9-10,12,15-17H2,1-3H3,(H,31,32)
• InChIKey: SUJWZWVUKSVRFC-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid?

The IUPAC name of 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid (CID 126618953) is 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid.

What is the SMILES notation for 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid?

The canonical SMILES for 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid is Cc1cccc(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)O)C4)cc2C)c1.

What is the InChIKey of 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid?

The InChIKey is SUJWZWVUKSVRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18-5-4-6-21(11-18)17-33-25-8-7-22(13-20(25)3)27-28-14-23-16-30(10-9-24(23)29-27)15-19(2)12-26(31)32/h4-8,11,13-14,19H,9-10,12,15-17H2,1-3H3,(H,31,32).

What are the key properties of 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid?

3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid has a molecular weight of 445.56 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid is sourced from PubChem (CID 126618953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).