[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate

C40H59Cl2N3O4 — CID 58097080

IUPAC[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(C)C(=O)OCOC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1
InChIInChI=1S/C40H59Cl2N3O4/c1-4-5-6-7-8-9-10-11-12-13-23-40(2,3)39(46)49-31-48-37-22-20-32-19-21-33(30-35(32)43-37)47-29-15-14-24-44-25-27-45(28-26-44)36-18-16-17-34(41)38(36)42/h16-19,21,30H,4-15,20,22-29,31H2,1-3H3
InChIKeyQTKSRSMIWRQQPK-UHFFFAOYSA-N
MW716.84 g/mol
LogP10.81
Rot. Bonds21

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate (PubChem CID 58097080) has the molecular formula C40H59Cl2N3O4 and a molecular weight of 716.84 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate.

Molecular Properties

Compound Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate
PubChem CID58097080
Molecular FormulaC40H59Cl2N3O4
Molecular Weight716.84 g/mol
Exact Mass715.39
IUPAC Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(C)C(=O)OCOC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1
InChIInChI=1S/C40H59Cl2N3O4/c1-4-5-6-7-8-9-10-11-12-13-23-40(2,3)39(46)49-31-48-37-22-20-32-19-21-33(30-35(32)43-37)47-29-15-14-24-44-25-27-45(28-26-44)36-18-16-17-34(41)38(36)42/h16-19,21,30H,4-15,20,22-29,31H2,1-3H3
InChIKeyQTKSRSMIWRQQPK-UHFFFAOYSA-N
XLogP10.81
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate 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 [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate?
The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate (CID 58097080) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate.
What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate?
The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate is CCCCCCCCCCCCC(C)(C)C(=O)OCOC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1.
What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate?
The InChIKey is QTKSRSMIWRQQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59Cl2N3O4/c1-4-5-6-7-8-9-10-11-12-13-23-40(2,3)39(46)49-31-48-37-22-20-32-19-21-33(30-35(32)43-37)47-29-15-14-24-44-25-27-45(28-26-44)36-18-16-17-34(41)38(36)42/h16-19,21,30H,4-15,20,22-29,31H2,1-3H3.
What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate?
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate has a molecular weight of 716.84 g/mol, XLogP of 10.81, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate is sourced from PubChem (CID 58097080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).