(1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate

C31H38Br2N6O5 — CID 10190542

About (1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate

(1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 10190542) has the molecular formula C31H38Br2N6O5 and a molecular weight of 734.49 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: (1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 10190542
• Molecular Formula: C31H38Br2N6O5
• Molecular Weight: 734.49 g/mol
• Exact Mass: 732.13
• IUPAC Name: (1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate
• SMILES: CN1CCC(OC(=O)NC(CC(=O)c2cc(Br)c(N)c(Br)c2)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1
• InChI: InChI=1S/C31H38Br2N6O5/c1-37-11-9-22(10-12-37)44-31(43)36-26(18-27(40)20-16-23(32)28(34)24(33)17-20)29(41)38-13-7-21(8-14-38)39-15-6-19-4-2-3-5-25(19)35-30(39)42/h2-5,16-17,21-22,26H,6-15,18,34H2,1H3,(H,35,42)(H,36,43)
• InChIKey: CSCPWHWWEHAOEP-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 137.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.49
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of (1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate (CID 10190542) is (1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for (1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for (1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate is CN1CCC(OC(=O)NC(CC(=O)c2cc(Br)c(N)c(Br)c2)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1.

What is the InChIKey of (1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate?

The InChIKey is CSCPWHWWEHAOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Br2N6O5/c1-37-11-9-22(10-12-37)44-31(43)36-26(18-27(40)20-16-23(32)28(34)24(33)17-20)29(41)38-13-7-21(8-14-38)39-15-6-19-4-2-3-5-25(19)35-30(39)42/h2-5,16-17,21-22,26H,6-15,18,34H2,1H3,(H,35,42)(H,36,43).

What are the key properties of (1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate?

(1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 734.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 10190542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).