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

C25H30N2O4 — CID 123738461

IUPAC8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(OCC4CCNC4)C=CC3=CCC2C)cc1OC
InChIInChI=1S/C25H30N2O4/c1-17-4-6-20-7-8-21(31-16-18-10-11-26-14-18)15-27(20)25(28)13-22(17)19-5-9-23(29-2)24(12-19)30-3/h5-9,12-13,15,17-18,26H,4,10-11,14,16H2,1-3H3
InChIKeyLNGACNKWJMAXQS-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.88
Rot. Bonds6

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

8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123738461) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123738461
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(OCC4CCNC4)C=CC3=CCC2C)cc1OC
InChIInChI=1S/C25H30N2O4/c1-17-4-6-20-7-8-21(31-16-18-10-11-26-14-18)15-27(20)25(28)13-22(17)19-5-9-23(29-2)24(12-19)30-3/h5-9,12-13,15,17-18,26H,4,10-11,14,16H2,1-3H3
InChIKeyLNGACNKWJMAXQS-UHFFFAOYSA-N
XLogP3.88
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123342566
8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123830016
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
methyl 4-methoxy-3-(pyrrolidin-3-ylmethoxy)benzoate
CID 117053759
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
3-[(2-methoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830113
4-methoxy-3-(piperidin-3-ylmethoxy)benzoic acid
CID 117053837
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
CID 79403216
3-[(5-bromo-2-methoxyphenyl)methoxymethyl]pyrrolidine
CID 62371249
4-methoxy-3-(piperidin-4-ylmethoxy)benzoic acid
CID 117053831
(3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride
CID 166175538

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123738461) is 8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one is COc1ccc(C2=CC(=O)N3C=C(OCC4CCNC4)C=CC3=CCC2C)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is LNGACNKWJMAXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17-4-6-20-7-8-21(31-16-18-10-11-26-14-18)15-27(20)25(28)13-22(17)19-5-9-23(29-2)24(12-19)30-3/h5-9,12-13,15,17-18,26H,4,10-11,14,16H2,1-3H3.
What are the key properties of 8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one?
8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 422.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123738461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).