[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate

C34H45Cl2N5O4 — CID 87347245

About [(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate

[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate (PubChem CID 87347245) has the molecular formula C34H45Cl2N5O4 and a molecular weight of 658.67 g/mol. Its IUPAC name is [(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate
• PubChem CID: 87347245
• Molecular Formula: C34H45Cl2N5O4
• Molecular Weight: 658.67 g/mol
• Exact Mass: 657.28
• IUPAC Name: [(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate
• SMILES: O=C(O[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(C2CCc3ccccc3N[NH+]2[O-])CC1
• InChI: InChI=1S/C34H45Cl2N5O4/c35-28-7-5-23(21-29(28)36)22-32(33(42)39-17-11-25(12-18-39)24-9-15-37-16-10-24)45-34(43)40-19-13-27(14-20-40)31-8-6-26-3-1-2-4-30(26)38-41(31)44/h1-5,7,21,24-25,27,31-32,37-38,41H,6,8-20,22H2/t31?,32-/m1/s1
• InChIKey: IWSAXFGSZYDHEE-IADGFXSZSA-N
• XLogP: 4.72
• TPSA: 101.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate (CID 87347245) is [(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate is O=C(O[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(C2CCc3ccccc3N[NH+]2[O-])CC1.

What is the InChIKey of [(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate?

The InChIKey is IWSAXFGSZYDHEE-IADGFXSZSA-N. The full InChI is InChI=1S/C34H45Cl2N5O4/c35-28-7-5-23(21-29(28)36)22-32(33(42)39-17-11-25(12-18-39)24-9-15-37-16-10-24)45-34(43)40-19-13-27(14-20-40)31-8-6-26-3-1-2-4-30(26)38-41(31)44/h1-5,7,21,24-25,27,31-32,37-38,41H,6,8-20,22H2/t31?,32-/m1/s1.

What are the key properties of [(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate?

[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate has a molecular weight of 658.67 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87347245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).