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

C25H24Cl2N4O3 — CID 167441124

IUPACN-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide
SMILESO=C(NCC1CC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C25H24Cl2N4O3/c26-19-8-7-16(11-20(19)27)30-9-10-31(22(14-30)24(33)28-13-15-5-6-15)25(34)18-12-23(32)29-21-4-2-1-3-17(18)21/h1-4,7-8,11-12,15,22H,5-6,9-10,13-14H2,(H,28,33)(H,29,32)
InChIKeyGZSLXJOHDGWCRZ-UHFFFAOYSA-N
MW499.40 g/mol
LogP3.69
Rot. Bonds5

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

N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide (PubChem CID 167441124) has the molecular formula C25H24Cl2N4O3 and a molecular weight of 499.40 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide
PubChem CID167441124
Molecular FormulaC25H24Cl2N4O3
Molecular Weight499.40 g/mol
Exact Mass498.12
IUPAC NameN-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide
SMILESO=C(NCC1CC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C25H24Cl2N4O3/c26-19-8-7-16(11-20(19)27)30-9-10-31(22(14-30)24(33)28-13-15-5-6-15)25(34)18-12-23(32)29-21-4-2-1-3-17(18)21/h1-4,7-8,11-12,15,22H,5-6,9-10,13-14H2,(H,28,33)(H,29,32)
InChIKeyGZSLXJOHDGWCRZ-UHFFFAOYSA-N
XLogP3.69
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide (CID 167441124) is N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide is O=C(NCC1CC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is GZSLXJOHDGWCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3/c26-19-8-7-16(11-20(19)27)30-9-10-31(22(14-30)24(33)28-13-15-5-6-15)25(34)18-12-23(32)29-21-4-2-1-3-17(18)21/h1-4,7-8,11-12,15,22H,5-6,9-10,13-14H2,(H,28,33)(H,29,32).
What are the key properties of N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide?
N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 499.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 167441124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).