(3,4-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

C34H44Br2N6O4 — CID 91249016

About (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

(3,4-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 91249016) has the molecular formula C34H44Br2N6O4 and a molecular weight of 760.57 g/mol. Its IUPAC name is (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-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-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• PubChem CID: 91249016
• Molecular Formula: C34H44Br2N6O4
• Molecular Weight: 760.57 g/mol
• Exact Mass: 758.18
• IUPAC Name: (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• SMILES: CN1CCC(N2CCN([C@]3(CC=O)C[C@H](N4CCc5ccccc5NC4=O)CCN3C(=O)OCc3ccc(Br)c(Br)c3)CC2)CC1
• InChI: InChI=1S/C34H44Br2N6O4/c1-38-13-9-27(10-14-38)39-17-19-40(20-18-39)34(12-21-43)23-28(41-15-8-26-4-2-3-5-31(26)37-32(41)44)11-16-42(34)33(45)46-24-25-6-7-29(35)30(36)22-25/h2-7,21-22,27-28H,8-20,23-24H2,1H3,(H,37,44)/t28-,34+/m1/s1
• InChIKey: NIWVPODVUBUPLH-MYVCOICNSA-N
• XLogP: 5.40
• TPSA: 88.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-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-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (CID 91249016) is (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-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-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-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-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is CN1CCC(N2CCN([C@]3(CC=O)C[C@H](N4CCc5ccccc5NC4=O)CCN3C(=O)OCc3ccc(Br)c(Br)c3)CC2)CC1.

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

The InChIKey is NIWVPODVUBUPLH-MYVCOICNSA-N. The full InChI is InChI=1S/C34H44Br2N6O4/c1-38-13-9-27(10-14-38)39-17-19-40(20-18-39)34(12-21-43)23-28(41-15-8-26-4-2-3-5-31(26)37-32(41)44)11-16-42(34)33(45)46-24-25-6-7-29(35)30(36)22-25/h2-7,21-22,27-28H,8-20,23-24H2,1H3,(H,37,44)/t28-,34+/m1/s1.

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

(3,4-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-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 760.57 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-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 91249016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).