8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline

C26H29N3O2 — CID 178187161

IUPAC8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
SMILESCOc1cccc(CN2CC3C(c4ccc(C)cc4)NNC3c3cc(OC)ccc32)c1
InChIInChI=1S/C26H29N3O2/c1-17-7-9-19(10-8-17)25-23-16-29(15-18-5-4-6-20(13-18)30-2)24-12-11-21(31-3)14-22(24)26(23)28-27-25/h4-14,23,25-28H,15-16H2,1-3H3
InChIKeyZSDHBQRTIWWBME-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.54
Rot. Bonds5

About 8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline

8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline (PubChem CID 178187161) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline.

Molecular Properties

Compound Name8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
PubChem CID178187161
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
SMILESCOc1cccc(CN2CC3C(c4ccc(C)cc4)NNC3c3cc(OC)ccc32)c1
InChIInChI=1S/C26H29N3O2/c1-17-7-9-19(10-8-17)25-23-16-29(15-18-5-4-6-20(13-18)30-2)24-12-11-21(31-3)14-22(24)26(23)28-27-25/h4-14,23,25-28H,15-16H2,1-3H3
InChIKeyZSDHBQRTIWWBME-UHFFFAOYSA-N
XLogP4.54
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-8-methyl-5-[(4-methylphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187032
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
5-(4-ethoxyphenyl)-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 178186573
8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186917
3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186962
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
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
14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene
CID 178187812
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
1-[(3-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863142
(1S,2R,6S,7R)-10-[(3-methoxyphenyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane
CID 121495039

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
The IUPAC name of 8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline (CID 178187161) is 8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline.
What is the SMILES notation for 8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
The canonical SMILES for 8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline is COc1cccc(CN2CC3C(c4ccc(C)cc4)NNC3c3cc(OC)ccc32)c1.
What is the InChIKey of 8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
The InChIKey is ZSDHBQRTIWWBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-17-7-9-19(10-8-17)25-23-16-29(15-18-5-4-6-20(13-18)30-2)24-12-11-21(31-3)14-22(24)26(23)28-27-25/h4-14,23,25-28H,15-16H2,1-3H3.
What are the key properties of 8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline has a molecular weight of 415.54 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline is sourced from PubChem (CID 178187161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).