3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline

C24H22ClN3O2 — CID 178186502

IUPAC3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
SMILESClc1ccc(CN2CC3C(c4ccc5c(c4)OCO5)NNC3c3ccccc32)cc1
InChIInChI=1S/C24H22ClN3O2/c25-17-8-5-15(6-9-17)12-28-13-19-23(16-7-10-21-22(11-16)30-14-29-21)26-27-24(19)18-3-1-2-4-20(18)28/h1-11,19,23-24,26-27H,12-14H2
InChIKeyQTDDETJJVIHXSZ-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.60
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline

3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline (PubChem CID 178186502) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
PubChem CID178186502
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
SMILESClc1ccc(CN2CC3C(c4ccc5c(c4)OCO5)NNC3c3ccccc32)cc1
InChIInChI=1S/C24H22ClN3O2/c25-17-8-5-15(6-9-17)12-28-13-19-23(16-7-10-21-22(11-16)30-14-29-21)26-27-24(19)18-3-1-2-4-20(18)28/h1-11,19,23-24,26-27H,12-14H2
InChIKeyQTDDETJJVIHXSZ-UHFFFAOYSA-N
XLogP4.60
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186497
5-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186707
8-benzyl-5-(4-ethylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178188004
8-[(4-fluorophenyl)methyl]-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186661
8-[(3-fluorophenyl)methyl]-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186664
5-(4-ethoxyphenyl)-8-[(4-methylphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186620
3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187920
5-(4-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178188002
8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186917
1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione
CID 167997631
8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187161
2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone
CID 121146655

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline (CID 178186502) is 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline is Clc1ccc(CN2CC3C(c4ccc5c(c4)OCO5)NNC3c3ccccc32)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
The InChIKey is QTDDETJJVIHXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c25-17-8-5-15(6-9-17)12-28-13-19-23(16-7-10-21-22(11-16)30-14-29-21)26-27-24(19)18-3-1-2-4-20(18)28/h1-11,19,23-24,26-27H,12-14H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline has a molecular weight of 419.91 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline is sourced from PubChem (CID 178186502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).