4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride

C35H48ClN5O6 — CID 69064269

About 4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride

4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride (PubChem CID 69064269) has the molecular formula C35H48ClN5O6 and a molecular weight of 670.25 g/mol. Its IUPAC name is 4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride
• PubChem CID: 69064269
• Molecular Formula: C35H48ClN5O6
• Molecular Weight: 670.25 g/mol
• Exact Mass: 669.33
• IUPAC Name: 4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride
• SMILES: Cc1cc(C[C@](C(=O)N2CCC(N3CCOCC3)CC2)(C2CCN(C(=O)O)CC2)N2CCc3ccccc3NC2=O)cc(C)c1O.Cl
• InChI: InChI=1S/C35H47N5O6.ClH/c1-24-21-26(22-25(2)31(24)41)23-35(28-8-12-39(13-9-28)34(44)45,40-16-7-27-5-3-4-6-30(27)36-33(40)43)32(42)38-14-10-29(11-15-38)37-17-19-46-20-18-37;/h3-6,21-22,28-29,41H,7-20,23H2,1-2H3,(H,36,43)(H,44,45);1H/t35-;/m1./s1
• InChIKey: VAOHQRDMBRYBQA-RUQJKXHKSA-N
• XLogP: 4.52
• TPSA: 125.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.25
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride?

The IUPAC name of 4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride (CID 69064269) is 4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride?

The canonical SMILES for 4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride is Cc1cc(C[C@](C(=O)N2CCC(N3CCOCC3)CC2)(C2CCN(C(=O)O)CC2)N2CCc3ccccc3NC2=O)cc(C)c1O.Cl.

What is the InChIKey of 4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride?

The InChIKey is VAOHQRDMBRYBQA-RUQJKXHKSA-N. The full InChI is InChI=1S/C35H47N5O6.ClH/c1-24-21-26(22-25(2)31(24)41)23-35(28-8-12-39(13-9-28)34(44)45,40-16-7-27-5-3-4-6-30(27)36-33(40)43)32(42)38-14-10-29(11-15-38)37-17-19-46-20-18-37;/h3-6,21-22,28-29,41H,7-20,23H2,1-2H3,(H,36,43)(H,44,45);1H/t35-;/m1./s1.

What are the key properties of 4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride?

4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride has a molecular weight of 670.25 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)propan-2-yl]piperidine-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 69064269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).