9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide

C40H44N4O2S — CID 22180592

IUPAC9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide
SMILESCCNC(=O)C1(CCCCN2CCN(c3ccc4c(c3)C(=O)N(Cc3ccccc3)CC4)CC2)c2ccccc2Sc2ccccc21
InChIInChI=1S/C40H44N4O2S/c1-2-41-39(46)40(34-14-6-8-16-36(34)47-37-17-9-7-15-35(37)40)21-10-11-22-42-24-26-43(27-25-42)32-19-18-31-20-23-44(38(45)33(31)28-32)29-30-12-4-3-5-13-30/h3-9,12-19,28H,2,10-11,20-27,29H2,1H3,(H,41,46)
InChIKeyNOQPLESIRMZLJT-UHFFFAOYSA-N
MW644.89 g/mol
LogP6.76
Rot. Bonds10

About 9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide

9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide (PubChem CID 22180592) has the molecular formula C40H44N4O2S and a molecular weight of 644.89 g/mol. Its IUPAC name is 9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide
PubChem CID22180592
Molecular FormulaC40H44N4O2S
Molecular Weight644.89 g/mol
Exact Mass644.32
IUPAC Name9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide
SMILESCCNC(=O)C1(CCCCN2CCN(c3ccc4c(c3)C(=O)N(Cc3ccccc3)CC4)CC2)c2ccccc2Sc2ccccc21
InChIInChI=1S/C40H44N4O2S/c1-2-41-39(46)40(34-14-6-8-16-36(34)47-37-17-9-7-15-35(37)40)21-10-11-22-42-24-26-43(27-25-42)32-19-18-31-20-23-44(38(45)33(31)28-32)29-30-12-4-3-5-13-30/h3-9,12-19,28H,2,10-11,20-27,29H2,1H3,(H,41,46)
InChIKeyNOQPLESIRMZLJT-UHFFFAOYSA-N
XLogP6.76
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide
CID 22180579
N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide
CID 22180398
9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide
CID 22180416
2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one
CID 18510815
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180300
9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22180231
9-[3-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22180444
7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 18510880
9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22180635
ethyl 2-chloro-4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180630
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate
CID 22180600

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide?
The IUPAC name of 9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide (CID 22180592) is 9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide?
The canonical SMILES for 9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide is CCNC(=O)C1(CCCCN2CCN(c3ccc4c(c3)C(=O)N(Cc3ccccc3)CC4)CC2)c2ccccc2Sc2ccccc21.
What is the InChIKey of 9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide?
The InChIKey is NOQPLESIRMZLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O2S/c1-2-41-39(46)40(34-14-6-8-16-36(34)47-37-17-9-7-15-35(37)40)21-10-11-22-42-24-26-43(27-25-42)32-19-18-31-20-23-44(38(45)33(31)28-32)29-30-12-4-3-5-13-30/h3-9,12-19,28H,2,10-11,20-27,29H2,1H3,(H,41,46).
What are the key properties of 9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide?
9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide has a molecular weight of 644.89 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide is sourced from PubChem (CID 22180592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).