tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate

C33H39ClN6O6 — CID 11433733

About tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate

tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate (PubChem CID 11433733) has the molecular formula C33H39ClN6O6 and a molecular weight of 651.16 g/mol. Its IUPAC name is tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate
• PubChem CID: 11433733
• Molecular Formula: C33H39ClN6O6
• Molecular Weight: 651.16 g/mol
• Exact Mass: 650.26
• IUPAC Name: tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate
• SMILES: CC(C)(C)OC(=O)NN(Cc1cccc(C(=O)N2CCNCC2)c1)C(=O)c1c(C(=O)N2CCCCC2)[nH]c2cc(Cl)ccc2c1=O
• InChI: InChI=1S/C33H39ClN6O6/c1-33(2,3)46-32(45)37-40(20-21-8-7-9-22(18-21)29(42)39-16-12-35-13-17-39)30(43)26-27(31(44)38-14-5-4-6-15-38)36-25-19-23(34)10-11-24(25)28(26)41/h7-11,18-19,35H,4-6,12-17,20H2,1-3H3,(H,36,41)(H,37,45)
• InChIKey: MPMHEKNLMHNQRX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 144.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.16
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate (CID 11433733) is tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate is CC(C)(C)OC(=O)NN(Cc1cccc(C(=O)N2CCNCC2)c1)C(=O)c1c(C(=O)N2CCCCC2)[nH]c2cc(Cl)ccc2c1=O.

What is the InChIKey of tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate?

The InChIKey is MPMHEKNLMHNQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN6O6/c1-33(2,3)46-32(45)37-40(20-21-8-7-9-22(18-21)29(42)39-16-12-35-13-17-39)30(43)26-27(31(44)38-14-5-4-6-15-38)36-25-19-23(34)10-11-24(25)28(26)41/h7-11,18-19,35H,4-6,12-17,20H2,1-3H3,(H,36,41)(H,37,45).

What are the key properties of tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate?

tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate has a molecular weight of 651.16 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate is sourced from PubChem (CID 11433733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).