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

C26H29N3O3 — CID 178187920

IUPAC3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
SMILESCOc1cccc(CN2CC3C(c4ccc(OC)c(OC)c4)NNC3c3ccccc32)c1
InChIInChI=1S/C26H29N3O3/c1-30-19-8-6-7-17(13-19)15-29-16-21-25(18-11-12-23(31-2)24(14-18)32-3)27-28-26(21)20-9-4-5-10-22(20)29/h4-14,21,25-28H,15-16H2,1-3H3
InChIKeyOBBBJYVAWFNTMX-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.24
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline (PubChem CID 178187920) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
PubChem CID178187920
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
SMILESCOc1cccc(CN2CC3C(c4ccc(OC)c(OC)c4)NNC3c3ccccc32)c1
InChIInChI=1S/C26H29N3O3/c1-30-19-8-6-7-17(13-19)15-29-16-21-25(18-11-12-23(31-2)24(14-18)32-3)27-28-26(21)20-9-4-5-10-22(20)29/h4-14,21,25-28H,15-16H2,1-3H3
InChIKeyOBBBJYVAWFNTMX-UHFFFAOYSA-N
XLogP4.24
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187161
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-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186502
2-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
CID 134001112
1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100409
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
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
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
1-[(3-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863142
(3R,4R)-3-(3,4-dimethoxyphenyl)-4-(3-methoxyphenyl)pyrrolidine
CID 139798871

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline (CID 178187920) is 3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline is COc1cccc(CN2CC3C(c4ccc(OC)c(OC)c4)NNC3c3ccccc32)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
The InChIKey is OBBBJYVAWFNTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-30-19-8-6-7-17(13-19)15-29-16-21-25(18-11-12-23(31-2)24(14-18)32-3)27-28-26(21)20-9-4-5-10-22(20)29/h4-14,21,25-28H,15-16H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline has a molecular weight of 431.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline is sourced from PubChem (CID 178187920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).