(3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate

C34H44Br2N5O4+ — CID 90994115

About (3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate

(3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate (PubChem CID 90994115) has the molecular formula C34H44Br2N5O4+ and a molecular weight of 746.57 g/mol. Its IUPAC name is (3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate
• PubChem CID: 90994115
• Molecular Formula: C34H44Br2N5O4+
• Molecular Weight: 746.57 g/mol
• Exact Mass: 744.18
• IUPAC Name: (3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate
• SMILES: O=CC[C@]1([N+]2(C3CCNCC3)CCCCC2)C[C@H](N2CCc3ccccc3NC2=O)CCN1C(=O)OCc1ccc(Br)c(Br)c1
• InChI: InChI=1S/C34H43Br2N5O4/c35-29-9-8-25(22-30(29)36)24-45-33(44)40-18-13-27(39-17-12-26-6-2-3-7-31(26)38-32(39)43)23-34(40,14-21-42)41(19-4-1-5-20-41)28-10-15-37-16-11-28/h2-3,6-9,21-22,27-28,37H,1,4-5,10-20,23-24H2/p+1/t27-,34+/m1/s1
• InChIKey: IPUIXDSGODXWHP-YJNPBZNESA-O
• XLogP: 6.44
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.57
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate?

The IUPAC name of (3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate (CID 90994115) is (3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for (3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate?

The canonical SMILES for (3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate is O=CC[C@]1([N+]2(C3CCNCC3)CCCCC2)C[C@H](N2CCc3ccccc3NC2=O)CCN1C(=O)OCc1ccc(Br)c(Br)c1.

What is the InChIKey of (3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate?

The InChIKey is IPUIXDSGODXWHP-YJNPBZNESA-O. The full InChI is InChI=1S/C34H43Br2N5O4/c35-29-9-8-25(22-30(29)36)24-45-33(44)40-18-13-27(39-17-12-26-6-2-3-7-31(26)38-32(39)43)23-34(40,14-21-42)41(19-4-1-5-20-41)28-10-15-37-16-11-28/h2-3,6-9,21-22,27-28,37H,1,4-5,10-20,23-24H2/p+1/t27-,34+/m1/s1.

What are the key properties of (3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate?

(3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate has a molecular weight of 746.57 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 90994115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).