2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide

C26H26Cl2N4O3 — CID 175401617

IUPAC2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide
SMILESCc1ccc2[nH]c(=O)cc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3(CC3CC3)C(N)=O)c2c1
InChIInChI=1S/C26H26Cl2N4O3/c1-15-2-7-22-18(10-15)19(12-23(33)30-22)24(34)32-9-8-31(17-5-6-20(27)21(28)11-17)14-26(32,25(29)35)13-16-3-4-16/h2,5-7,10-12,16H,3-4,8-9,13-14H2,1H3,(H2,29,35)(H,30,33)
InChIKeyONQYHHQTWQYVMD-UHFFFAOYSA-N
MW513.43 g/mol
LogP4.13
Rot. Bonds5

About 2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide

2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide (PubChem CID 175401617) has the molecular formula C26H26Cl2N4O3 and a molecular weight of 513.43 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide
PubChem CID175401617
Molecular FormulaC26H26Cl2N4O3
Molecular Weight513.43 g/mol
Exact Mass512.14
IUPAC Name2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide
SMILESCc1ccc2[nH]c(=O)cc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3(CC3CC3)C(N)=O)c2c1
InChIInChI=1S/C26H26Cl2N4O3/c1-15-2-7-22-18(10-15)19(12-23(33)30-22)24(34)32-9-8-31(17-5-6-20(27)21(28)11-17)14-26(32,25(29)35)13-16-3-4-16/h2,5-7,10-12,16H,3-4,8-9,13-14H2,1H3,(H2,29,35)(H,30,33)
InChIKeyONQYHHQTWQYVMD-UHFFFAOYSA-N
XLogP4.13
TPSA99.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of 2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide (CID 175401617) is 2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for 2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide is Cc1ccc2[nH]c(=O)cc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3(CC3CC3)C(N)=O)c2c1.
What is the InChIKey of 2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is ONQYHHQTWQYVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O3/c1-15-2-7-22-18(10-15)19(12-23(33)30-22)24(34)32-9-8-31(17-5-6-20(27)21(28)11-17)14-26(32,25(29)35)13-16-3-4-16/h2,5-7,10-12,16H,3-4,8-9,13-14H2,1H3,(H2,29,35)(H,30,33).
What are the key properties of 2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide?
2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 513.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 175401617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).