1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide

C28H29BrCl2N4O3 — CID 167441181

IUPAC1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide
SMILESO=C(NCC1CCCCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C28H29BrCl2N4O3/c29-18-6-9-24-20(12-18)21(14-26(36)33-24)28(38)35-11-10-34(19-7-8-22(30)23(31)13-19)16-25(35)27(37)32-15-17-4-2-1-3-5-17/h6-9,12-14,17,25H,1-5,10-11,15-16H2,(H,32,37)(H,33,36)
InChIKeyOUVBHJNZVVHCAA-UHFFFAOYSA-N
MW620.38 g/mol
LogP5.62
Rot. Bonds5

About 1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide

1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide (PubChem CID 167441181) has the molecular formula C28H29BrCl2N4O3 and a molecular weight of 620.38 g/mol. Its IUPAC name is 1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide
PubChem CID167441181
Molecular FormulaC28H29BrCl2N4O3
Molecular Weight620.38 g/mol
Exact Mass618.08
IUPAC Name1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide
SMILESO=C(NCC1CCCCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C28H29BrCl2N4O3/c29-18-6-9-24-20(12-18)21(14-26(36)33-24)28(38)35-11-10-34(19-7-8-22(30)23(31)13-19)16-25(35)27(37)32-15-17-4-2-1-3-5-17/h6-9,12-14,17,25H,1-5,10-11,15-16H2,(H,32,37)(H,33,36)
InChIKeyOUVBHJNZVVHCAA-UHFFFAOYSA-N
XLogP5.62
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.38
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide?
The IUPAC name of 1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide (CID 167441181) is 1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide?
The canonical SMILES for 1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide is O=C(NCC1CCCCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccc(Br)cc12.
What is the InChIKey of 1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide?
The InChIKey is OUVBHJNZVVHCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrCl2N4O3/c29-18-6-9-24-20(12-18)21(14-26(36)33-24)28(38)35-11-10-34(19-7-8-22(30)23(31)13-19)16-25(35)27(37)32-15-17-4-2-1-3-5-17/h6-9,12-14,17,25H,1-5,10-11,15-16H2,(H,32,37)(H,33,36).
What are the key properties of 1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide?
1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide has a molecular weight of 620.38 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-oxo-1H-quinoline-4-carbonyl)-N-(cyclohexylmethyl)-4-(3,4-dichlorophenyl)piperazine-2-carboxamide is sourced from PubChem (CID 167441181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).