tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate

C39H53ClN6O6 — CID 67301889

About tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 67301889) has the molecular formula C39H53ClN6O6 and a molecular weight of 737.34 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 67301889
• Molecular Formula: C39H53ClN6O6
• Molecular Weight: 737.34 g/mol
• Exact Mass: 736.37
• IUPAC Name: tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1Cl
• InChI: InChI=1S/C39H53ClN6O6/c1-27-9-10-28(25-32(27)40)26-34(35(47)43-16-12-30(13-17-43)42-21-23-45(24-22-42)38(50)52-39(2,3)4)51-37(49)44-18-14-31(15-19-44)46-20-11-29-7-5-6-8-33(29)41-36(46)48/h5-10,25,30-31,34H,11-24,26H2,1-4H3,(H,41,48)
• InChIKey: QEGZYZXLEQXOJD-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 114.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.34
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate (CID 67301889) is tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate is Cc1ccc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1Cl.

What is the InChIKey of tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate?

The InChIKey is QEGZYZXLEQXOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53ClN6O6/c1-27-9-10-28(25-32(27)40)26-34(35(47)43-16-12-30(13-17-43)42-21-23-45(24-22-42)38(50)52-39(2,3)4)51-37(49)44-18-14-31(15-19-44)46-20-11-29-7-5-6-8-33(29)41-36(46)48/h5-10,25,30-31,34H,11-24,26H2,1-4H3,(H,41,48).

What are the key properties of tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 737.34 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67301889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).