6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid

C35H40N6O7 — CID 59842744

About 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid

6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 59842744) has the molecular formula C35H40N6O7 and a molecular weight of 656.74 g/mol. Its IUPAC name is 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 59842744
• Molecular Formula: C35H40N6O7
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.30
• IUPAC Name: 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(c3ccc(C(=O)O)cn3)CC2)cc(C)c1O
• InChI: InChI=1S/C35H40N6O7/c1-22-17-24(18-23(2)31(22)42)19-29(32(43)39-15-13-38(14-16-39)30-8-7-25(20-36-30)33(44)45)48-35(47)40-11-9-27(10-12-40)41-21-26-5-3-4-6-28(26)37-34(41)46/h3-8,17-18,20,27,29,42H,9-16,19,21H2,1-2H3,(H,37,46)(H,44,45)/t29-/m1/s1
• InChIKey: OPJCWZBAHVBJIL-GDLZYMKVSA-N
• XLogP: 4.01
• TPSA: 155.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 59842744) is 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid is Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(c3ccc(C(=O)O)cn3)CC2)cc(C)c1O.

What is the InChIKey of 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is OPJCWZBAHVBJIL-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H40N6O7/c1-22-17-24(18-23(2)31(22)42)19-29(32(43)39-15-13-38(14-16-39)30-8-7-25(20-36-30)33(44)45)48-35(47)40-11-9-27(10-12-40)41-21-26-5-3-4-6-28(26)37-34(41)46/h3-8,17-18,20,27,29,42H,9-16,19,21H2,1-2H3,(H,37,46)(H,44,45)/t29-/m1/s1.

What are the key properties of 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid?

6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 656.74 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59842744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).