N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide

C28H27ClN4O2 — CID 46090970

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide
SMILESCOc1ccc(N2CCN(c3cc(C(=O)NCc4ccc(Cl)cc4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C28H27ClN4O2/c1-35-23-12-10-22(11-13-23)32-14-16-33(17-15-32)27-18-25(24-4-2-3-5-26(24)31-27)28(34)30-19-20-6-8-21(29)9-7-20/h2-13,18H,14-17,19H2,1H3,(H,30,34)
InChIKeyWHVPCDFSZYPYRP-UHFFFAOYSA-N
MW487.00 g/mol
LogP5.15
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide

N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide (PubChem CID 46090970) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide
PubChem CID46090970
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide
SMILESCOc1ccc(N2CCN(c3cc(C(=O)NCc4ccc(Cl)cc4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C28H27ClN4O2/c1-35-23-12-10-22(11-13-23)32-14-16-33(17-15-32)27-18-25(24-4-2-3-5-26(24)31-27)28(34)30-19-20-6-8-21(29)9-7-20/h2-13,18H,14-17,19H2,1H3,(H,30,34)
InChIKeyWHVPCDFSZYPYRP-UHFFFAOYSA-N
XLogP5.15
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide (CID 46090970) is N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide is COc1ccc(N2CCN(c3cc(C(=O)NCc4ccc(Cl)cc4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide?
The InChIKey is WHVPCDFSZYPYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c1-35-23-12-10-22(11-13-23)32-14-16-33(17-15-32)27-18-25(24-4-2-3-5-26(24)31-27)28(34)30-19-20-6-8-21(29)9-7-20/h2-13,18H,14-17,19H2,1H3,(H,30,34).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide has a molecular weight of 487.00 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 46090970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).