8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one

C28H34N2O3 — CID 123342566

IUPAC8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(C4=CCC(N(C)C)CC4)C=CC3=CCC2C)cc1OC
InChIInChI=1S/C28H34N2O3/c1-19-6-11-24-14-9-22(20-7-12-23(13-8-20)29(2)3)18-30(24)28(31)17-25(19)21-10-15-26(32-4)27(16-21)33-5/h7,9-11,14-19,23H,6,8,12-13H2,1-5H3
InChIKeyCMEPHOUKIRCHFF-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.33
Rot. Bonds5

About 8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one

8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123342566) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123342566
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(C4=CCC(N(C)C)CC4)C=CC3=CCC2C)cc1OC
InChIInChI=1S/C28H34N2O3/c1-19-6-11-24-14-9-22(20-7-12-23(13-8-20)29(2)3)18-30(24)28(31)17-25(19)21-10-15-26(32-4)27(16-21)33-5/h7,9-11,14-19,23H,6,8,12-13H2,1-5H3
InChIKeyCMEPHOUKIRCHFF-UHFFFAOYSA-N
XLogP5.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123498856
2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885475
3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123484253
4-[2-(3,4-dimethoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-7-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 141381138
8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123738461
8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123181368
3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123426058
8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123710536
8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123830016
4-(4-methoxyphenyl)-N,N-dimethylcyclohex-3-en-1-amine
CID 142398522
7-[4-(dimethylamino)cyclohexen-1-yl]-2-[4-methoxy-3-(2-methylcyclopropyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 123613803
(1R)-4-(3-bromophenyl)-N,N-dimethylcyclohex-3-en-1-amine
CID 129387312

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123342566) is 8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one is COc1ccc(C2=CC(=O)N3C=C(C4=CCC(N(C)C)CC4)C=CC3=CCC2C)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is CMEPHOUKIRCHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-19-6-11-24-14-9-22(20-7-12-23(13-8-20)29(2)3)18-30(24)28(31)17-25(19)21-10-15-26(32-4)27(16-21)33-5/h7,9-11,14-19,23H,6,8,12-13H2,1-5H3.
What are the key properties of 8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 446.59 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123342566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).