8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one

C28H37N3O4 — CID 123710536

IUPAC8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(N4CCC(NCCO)CC4)C=C(C)C3=CCC2C)cc1OC
InChIInChI=1S/C28H37N3O4/c1-19-5-7-25-20(2)15-23(30-12-9-22(10-13-30)29-11-14-32)18-31(25)28(33)17-24(19)21-6-8-26(34-3)27(16-21)35-4/h6-8,15-19,22,29,32H,5,9-14H2,1-4H3
InChIKeyKATSECCYYITZHD-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.69
Rot. Bonds7

About 8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one

8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123710536) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123710536
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(N4CCC(NCCO)CC4)C=C(C)C3=CCC2C)cc1OC
InChIInChI=1S/C28H37N3O4/c1-19-5-7-25-20(2)15-23(30-12-9-22(10-13-30)29-11-14-32)18-31(25)28(33)17-24(19)21-6-8-26(34-3)27(16-21)35-4/h6-8,15-19,22,29,32H,5,9-14H2,1-4H3
InChIKeyKATSECCYYITZHD-UHFFFAOYSA-N
XLogP3.69
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123738461
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
8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123342566
2-[[1-(2-methoxyphenyl)piperidin-4-yl]amino]ethanol
CID 166899340
8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123830016
1-(2-methoxy-5-methylphenyl)-N-propylpiperidin-4-amine
CID 43315083
1-[3-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]phenyl]ethanone
CID 117004457
1-[(3,4-dimethoxyphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 43555074
2-[[1-(2-methoxyphenyl)piperidin-4-yl]amino]ethylcarbamic acid
CID 22615426
N-[1-[5-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 67268728
1-(3,5-dimethoxyphenyl)-N-propylpiperidin-4-amine
CID 43315050
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 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) is 8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one is COc1ccc(C2=CC(=O)N3C=C(N4CCC(NCCO)CC4)C=C(C)C3=CCC2C)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is KATSECCYYITZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-19-5-7-25-20(2)15-23(30-12-9-22(10-13-30)29-11-14-32)18-31(25)28(33)17-24(19)21-6-8-26(34-3)27(16-21)35-4/h6-8,15-19,22,29,32H,5,9-14H2,1-4H3.
What are the key properties of 8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 479.62 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123710536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).