(4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

C21H32N2O3 — CID 162634250

IUPAC(4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCCOCc1cc(CN(C)[C@H]2C[C@H]3CC(=O)N(C)C[C@H]3C2)ccc1OC
InChIInChI=1S/C21H32N2O3/c1-5-26-14-18-8-15(6-7-20(18)25-4)12-22(2)19-9-16-11-21(24)23(3)13-17(16)10-19/h6-8,16-17,19H,5,9-14H2,1-4H3/t16-,17+,19-/m0/s1
InChIKeyPSBCWLRYFSVYJK-SCTDSRPQSA-N
MW360.50 g/mol
LogP2.92
Rot. Bonds7

About (4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

(4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (PubChem CID 162634250) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
PubChem CID162634250
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCCOCc1cc(CN(C)[C@H]2C[C@H]3CC(=O)N(C)C[C@H]3C2)ccc1OC
InChIInChI=1S/C21H32N2O3/c1-5-26-14-18-8-15(6-7-20(18)25-4)12-22(2)19-9-16-11-21(24)23(3)13-17(16)10-19/h6-8,16-17,19H,5,9-14H2,1-4H3/t16-,17+,19-/m0/s1
InChIKeyPSBCWLRYFSVYJK-SCTDSRPQSA-N
XLogP2.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one with MolForge

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Related Compounds

N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 134700000
(4aR,6R,7aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
CID 135117979
(4aS,6S,7aS)-6-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
CID 162627019
N-[(3-ethyl-4-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 115118917
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-(4-chloro-2-methylphenoxy)-N-methylacetamide
CID 134713771
(1S,5S)-3-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74243892
(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164691677
1-N-[(3-ethyl-4-methoxyphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199411
2-[[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]-N-phenylacetamide
CID 135103671
2-(3,4-dimethoxyphenyl)-N-(1-methyl-5-oxopyrrolidin-3-yl)acetamide
CID 110745992
(4aR,6R,7aR)-2-methyl-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
CID 134712054
2-(ethoxymethyl)-1,4-dimethoxybenzene
CID 12068886

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The IUPAC name of (4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (CID 162634250) is (4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is CCOCc1cc(CN(C)[C@H]2C[C@H]3CC(=O)N(C)C[C@H]3C2)ccc1OC.
What is the InChIKey of (4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The InChIKey is PSBCWLRYFSVYJK-SCTDSRPQSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-5-26-14-18-8-15(6-7-20(18)25-4)12-22(2)19-9-16-11-21(24)23(3)13-17(16)10-19/h6-8,16-17,19H,5,9-14H2,1-4H3/t16-,17+,19-/m0/s1.
What are the key properties of (4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
(4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one has a molecular weight of 360.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7aS)-6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is sourced from PubChem (CID 162634250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).