(3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

C35H49N5O4 — CID 90729418

About (3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

(3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 90729418) has the molecular formula C35H49N5O4 and a molecular weight of 603.81 g/mol. Its IUPAC name is (3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• PubChem CID: 90729418
• Molecular Formula: C35H49N5O4
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.38
• IUPAC Name: (3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• SMILES: CCc1ccc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@@]2(CC=O)N2CCC(N(C)C)CC2)cc1CC
• InChI: InChI=1S/C35H49N5O4/c1-5-27-12-11-26(23-28(27)6-2)25-44-34(43)40-21-16-31(39-20-13-29-9-7-8-10-32(29)36-33(39)42)24-35(40,17-22-41)38-18-14-30(15-19-38)37(3)4/h7-12,22-23,30-31H,5-6,13-21,24-25H2,1-4H3,(H,36,42)/t31-,35+/m1/s1
• InChIKey: GFUZLNQHJDNLMW-NQVJXQQZSA-N
• XLogP: 5.31
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

The IUPAC name of (3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (CID 90729418) is (3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.

What is the SMILES notation for (3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

The canonical SMILES for (3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is CCc1ccc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@@]2(CC=O)N2CCC(N(C)C)CC2)cc1CC.

What is the InChIKey of (3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

The InChIKey is GFUZLNQHJDNLMW-NQVJXQQZSA-N. The full InChI is InChI=1S/C35H49N5O4/c1-5-27-12-11-26(23-28(27)6-2)25-44-34(43)40-21-16-31(39-20-13-29-9-7-8-10-32(29)36-33(39)42)24-35(40,17-22-41)38-18-14-30(15-19-38)37(3)4/h7-12,22-23,30-31H,5-6,13-21,24-25H2,1-4H3,(H,36,42)/t31-,35+/m1/s1.

What are the key properties of (3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

(3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 603.81 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 90729418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).