2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid

C31H31ClN4O2 — CID 135266543

IUPAC2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
SMILESNc1ccc(N2CCN(c3cccc(-c4c(C(=O)O)c5n(c4-c4ccc(Cl)cc4)CCCC5)c3)CC2)cc1
InChIInChI=1S/C31H31ClN4O2/c32-23-9-7-21(8-10-23)30-28(29(31(37)38)27-6-1-2-15-36(27)30)22-4-3-5-26(20-22)35-18-16-34(17-19-35)25-13-11-24(33)12-14-25/h3-5,7-14,20H,1-2,6,15-19,33H2,(H,37,38)
InChIKeyLAHXODKFESMIIC-UHFFFAOYSA-N
MW527.07 g/mol
LogP6.42
Rot. Bonds5

About 2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid

2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid (PubChem CID 135266543) has the molecular formula C31H31ClN4O2 and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
PubChem CID135266543
Molecular FormulaC31H31ClN4O2
Molecular Weight527.07 g/mol
Exact Mass526.21
IUPAC Name2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
SMILESNc1ccc(N2CCN(c3cccc(-c4c(C(=O)O)c5n(c4-c4ccc(Cl)cc4)CCCC5)c3)CC2)cc1
InChIInChI=1S/C31H31ClN4O2/c32-23-9-7-21(8-10-23)30-28(29(31(37)38)27-6-1-2-15-36(27)30)22-4-3-5-26(20-22)35-18-16-34(17-19-35)25-13-11-24(33)12-14-25/h3-5,7-14,20H,1-2,6,15-19,33H2,(H,37,38)
InChIKeyLAHXODKFESMIIC-UHFFFAOYSA-N
XLogP6.42
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline
CID 135266502
3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
CID 130438800
3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
CID 72502224
4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline
CID 135266283
1-[3-(4-chlorophenyl)phenyl]pyrrolidine
CID 168512665
5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784713
1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methoxy-6,7,8,9-tetrahydroquinolizin-4-one
CID 175667141
1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine
CID 135266271
1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
CID 71504263
4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 170329771
ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate
CID 71604890
3-(4-chlorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117248071

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?
The IUPAC name of 2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid (CID 135266543) is 2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid.
What is the SMILES notation for 2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?
The canonical SMILES for 2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid is Nc1ccc(N2CCN(c3cccc(-c4c(C(=O)O)c5n(c4-c4ccc(Cl)cc4)CCCC5)c3)CC2)cc1.
What is the InChIKey of 2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?
The InChIKey is LAHXODKFESMIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O2/c32-23-9-7-21(8-10-23)30-28(29(31(37)38)27-6-1-2-15-36(27)30)22-4-3-5-26(20-22)35-18-16-34(17-19-35)25-13-11-24(33)12-14-25/h3-5,7-14,20H,1-2,6,15-19,33H2,(H,37,38).
What are the key properties of 2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?
2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid has a molecular weight of 527.07 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid is sourced from PubChem (CID 135266543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).