8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

C25H28N2O3 — CID 123498856

IUPAC8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(C4=CCCNC4)C=CC3=CCC2C)cc1OC
InChIInChI=1S/C25H28N2O3/c1-17-6-9-21-10-7-20(19-5-4-12-26-15-19)16-27(21)25(28)14-22(17)18-8-11-23(29-2)24(13-18)30-3/h5,7-11,13-14,16-17,26H,4,6,12,15H2,1-3H3
InChIKeyNHZAOTNEAHBDBJ-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.21
Rot. Bonds4

About 8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123498856) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123498856
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(C4=CCCNC4)C=CC3=CCC2C)cc1OC
InChIInChI=1S/C25H28N2O3/c1-17-6-9-21-10-7-20(19-5-4-12-26-15-19)16-27(21)25(28)14-22(17)18-8-11-23(29-2)24(13-18)30-3/h5,7-11,13-14,16-17,26H,4,6,12,15H2,1-3H3
InChIKeyNHZAOTNEAHBDBJ-UHFFFAOYSA-N
XLogP4.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123342566
8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123738461
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
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-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123830016
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-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123332255
4-(cyclopenten-1-yl)-1,2-dimethoxybenzene
CID 71373642
2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885475
3-(3,4-dimethoxyphenyl)-1,2-dihydropyrrol-5-one
CID 10466009
2-(4-methoxy-3-methylphenyl)-9-methyl-7-(1,2,3,6-tetrahydropyridin-4-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885512
4-[2-(3,4-dimethoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-7-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 141381138

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 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) is 8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is COc1ccc(C2=CC(=O)N3C=C(C4=CCCNC4)C=CC3=CCC2C)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is NHZAOTNEAHBDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-17-6-9-21-10-7-20(19-5-4-12-26-15-19)16-27(21)25(28)14-22(17)18-8-11-23(29-2)24(13-18)30-3/h5,7-11,13-14,16-17,26H,4,6,12,15H2,1-3H3.
What are the key properties of 8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 404.51 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123498856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).