(3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate

C35H41Br2N7O4 — CID 90692543

About (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate

(3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 90692543) has the molecular formula C35H41Br2N7O4 and a molecular weight of 783.57 g/mol. Its IUPAC name is (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 90692543
• Molecular Formula: C35H41Br2N7O4
• Molecular Weight: 783.57 g/mol
• Exact Mass: 781.16
• IUPAC Name: (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate
• SMILES: CN1CCN(C2CCN([C@]3(CC=O)C[C@H](n4c(=O)[nH]c5c6ccccc6ncc54)CCN3C(=O)OCc3ccc(Br)c(Br)c3)CC2)CC1
• InChI: InChI=1S/C35H41Br2N7O4/c1-40-15-17-41(18-16-40)25-8-12-42(13-9-25)35(11-19-45)21-26(10-14-43(35)34(47)48-23-24-6-7-28(36)29(37)20-24)44-31-22-38-30-5-3-2-4-27(30)32(31)39-33(44)46/h2-7,19-20,22,25-26H,8-18,21,23H2,1H3,(H,39,46)/t26-,35+/m1/s1
• InChIKey: ARIZHXYJODZEMT-IJAHGLKVSA-N
• XLogP: 5.37
• TPSA: 107.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate?

The IUPAC name of (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate (CID 90692543) is (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate is CN1CCN(C2CCN([C@]3(CC=O)C[C@H](n4c(=O)[nH]c5c6ccccc6ncc54)CCN3C(=O)OCc3ccc(Br)c(Br)c3)CC2)CC1.

What is the InChIKey of (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate?

The InChIKey is ARIZHXYJODZEMT-IJAHGLKVSA-N. The full InChI is InChI=1S/C35H41Br2N7O4/c1-40-15-17-41(18-16-40)25-8-12-42(13-9-25)35(11-19-45)21-26(10-14-43(35)34(47)48-23-24-6-7-28(36)29(37)20-24)44-31-22-38-30-5-3-2-4-27(30)32(31)39-33(44)46/h2-7,19-20,22,25-26H,8-18,21,23H2,1H3,(H,39,46)/t26-,35+/m1/s1.

What are the key properties of (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate?

(3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 783.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 90692543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).