4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide

C29H29ClN6O2 — CID 21101709

IUPAC4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)Nc2cc(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)c3ccc(Cl)cc3n2)cc1
InChIInChI=1S/C29H29ClN6O2/c1-19-3-8-22(9-4-19)31-28(37)34-27-18-26(24-12-7-21(30)17-25(24)33-27)35-13-15-36(16-14-35)29(38)32-23-10-5-20(2)6-11-23/h3-12,17-18H,13-16H2,1-2H3,(H,32,38)(H2,31,33,34,37)
InChIKeyZFKKFABURLAICZ-UHFFFAOYSA-N
MW529.04 g/mol
LogP6.50
Rot. Bonds4

About 4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 21101709) has the molecular formula C29H29ClN6O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID21101709
Molecular FormulaC29H29ClN6O2
Molecular Weight529.04 g/mol
Exact Mass528.20
IUPAC Name4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)Nc2cc(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)c3ccc(Cl)cc3n2)cc1
InChIInChI=1S/C29H29ClN6O2/c1-19-3-8-22(9-4-19)31-28(37)34-27-18-26(24-12-7-21(30)17-25(24)33-27)35-13-15-36(16-14-35)29(38)32-23-10-5-20(2)6-11-23/h3-12,17-18H,13-16H2,1-2H3,(H,32,38)(H2,31,33,34,37)
InChIKeyZFKKFABURLAICZ-UHFFFAOYSA-N
XLogP6.50
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 21101777
4-(7-chloroquinolin-4-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 21101797
4-(6-chloro-4-oxo-1,3-benzothiazin-2-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 134131085
4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide
CID 21101669
tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate
CID 21101946
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 134142480
4-(4-chloro-2,5-dimethoxyphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113111403
N-(4-chlorophenyl)-4-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111729
4-(2-methoxy-5-methylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113111363
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
4-(4-chlorobenzoyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 55560081

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 21101709) is 4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)Nc2cc(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)c3ccc(Cl)cc3n2)cc1.
What is the InChIKey of 4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is ZFKKFABURLAICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2/c1-19-3-8-22(9-4-19)31-28(37)34-27-18-26(24-12-7-21(30)17-25(24)33-27)35-13-15-36(16-14-35)29(38)32-23-10-5-20(2)6-11-23/h3-12,17-18H,13-16H2,1-2H3,(H,32,38)(H2,31,33,34,37).
What are the key properties of 4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 529.04 g/mol, XLogP of 6.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 21101709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).