4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide

C28H30Cl2N4O4 — CID 177380530

IUPAC4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide
SMILESO=C(NCCC1CCOCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C28H30Cl2N4O4/c29-22-6-5-19(15-23(22)30)33-11-12-34(25(17-33)27(36)31-10-7-18-8-13-38-14-9-18)28(37)21-16-26(35)32-24-4-2-1-3-20(21)24/h1-6,15-16,18,25H,7-14,17H2,(H,31,36)(H,32,35)
InChIKeyDNLWSECBHFPTDL-UHFFFAOYSA-N
MW557.48 g/mol
LogP4.10
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide

4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide (PubChem CID 177380530) has the molecular formula C28H30Cl2N4O4 and a molecular weight of 557.48 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide
PubChem CID177380530
Molecular FormulaC28H30Cl2N4O4
Molecular Weight557.48 g/mol
Exact Mass556.16
IUPAC Name4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide
SMILESO=C(NCCC1CCOCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C28H30Cl2N4O4/c29-22-6-5-19(15-23(22)30)33-11-12-34(25(17-33)27(36)31-10-7-18-8-13-38-14-9-18)28(37)21-16-26(35)32-24-4-2-1-3-20(21)24/h1-6,15-16,18,25H,7-14,17H2,(H,31,36)(H,32,35)
InChIKeyDNLWSECBHFPTDL-UHFFFAOYSA-N
XLogP4.10
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide (CID 177380530) is 4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide is O=C(NCCC1CCOCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is DNLWSECBHFPTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O4/c29-22-6-5-19(15-23(22)30)33-11-12-34(25(17-33)27(36)31-10-7-18-8-13-38-14-9-18)28(37)21-16-26(35)32-24-4-2-1-3-20(21)24/h1-6,15-16,18,25H,7-14,17H2,(H,31,36)(H,32,35).
What are the key properties of 4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide?
4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 557.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 177380530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).