[(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H50Cl2N6O4 — CID 70850676

About [(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 70850676) has the molecular formula C37H50Cl2N6O4 and a molecular weight of 713.75 g/mol. Its IUPAC name is [(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 70850676
• Molecular Formula: C37H50Cl2N6O4
• Molecular Weight: 713.75 g/mol
• Exact Mass: 712.33
• IUPAC Name: [(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCC(C)N1CCN(C2CCN(C(=O)[C@@H](Cc3ccc(Cl)c(Cl)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C37H50Cl2N6O4/c1-3-26(2)41-20-22-42(23-21-41)29-11-15-43(16-12-29)35(46)34(25-27-8-9-31(38)32(39)24-27)49-37(48)44-17-13-30(14-18-44)45-19-10-28-6-4-5-7-33(28)40-36(45)47/h4-9,24,26,29-30,34H,3,10-23,25H2,1-2H3,(H,40,47)/t26?,34-/m1/s1
• InChIKey: JWYFOMQYENXAQF-OMFPCOHASA-N
• XLogP: 6.00
• TPSA: 88.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.75
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 70850676) is [(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCC(C)N1CCN(C2CCN(C(=O)[C@@H](Cc3ccc(Cl)c(Cl)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is JWYFOMQYENXAQF-OMFPCOHASA-N. The full InChI is InChI=1S/C37H50Cl2N6O4/c1-3-26(2)41-20-22-42(23-21-41)29-11-15-43(16-12-29)35(46)34(25-27-8-9-31(38)32(39)24-27)49-37(48)44-17-13-30(14-18-44)45-19-10-28-6-4-5-7-33(28)40-36(45)47/h4-9,24,26,29-30,34H,3,10-23,25H2,1-2H3,(H,40,47)/t26?,34-/m1/s1.

What are the key properties of [(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 713.75 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70850676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).