(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

C22H29N3O3 — CID 162627019

IUPAC(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
SMILESCOc1ccc(-c2nc(CN(C)[C@H]3C[C@H]4CC(=O)N(C)C[C@H]4C3)c(C)o2)cc1
InChIInChI=1S/C22H29N3O3/c1-14-20(23-22(28-14)15-5-7-19(27-4)8-6-15)13-24(2)18-9-16-11-21(26)25(3)12-17(16)10-18/h5-8,16-18H,9-13H2,1-4H3/t16-,17+,18-/m0/s1
InChIKeyIARQVOAWWRTQDY-KSZLIROESA-N
MW383.49 g/mol
LogP3.35
Rot. Bonds5

About (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

(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 (PubChem CID 162627019) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162627019
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(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
SMILESCOc1ccc(-c2nc(CN(C)[C@H]3C[C@H]4CC(=O)N(C)C[C@H]4C3)c(C)o2)cc1
InChIInChI=1S/C22H29N3O3/c1-14-20(23-22(28-14)15-5-7-19(27-4)8-6-15)13-24(2)18-9-16-11-21(26)25(3)12-17(16)10-18/h5-8,16-18H,9-13H2,1-4H3/t16-,17+,18-/m0/s1
InChIKeyIARQVOAWWRTQDY-KSZLIROESA-N
XLogP3.35
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)-5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-oxazole
CID 53004330
4-(chloromethyl)-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 14479955
4-methoxy-N-methyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]benzenesulfonamide
CID 20955807
methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate
CID 42595758
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053481
N-[(3-cyclopropyl-2-oxo-1,3-oxazolidin-5-yl)methyl]-2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110634079
(4R)-1-ethyl-4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 26322446
1-cyclohexyl-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 42455514
2-(4-fluorophenyl)-5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167998413
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
N-methyl-N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]oxolan-3-amine
CID 45249976
N-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanesulfonamide
CID 53051056

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2nc(CN(C)[C@H]3C[C@H]4CC(=O)N(C)C[C@H]4C3)c(C)o2)cc1.
What is the InChIKey of (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?
The InChIKey is IARQVOAWWRTQDY-KSZLIROESA-N. The full InChI is InChI=1S/C22H29N3O3/c1-14-20(23-22(28-14)15-5-7-19(27-4)8-6-15)13-24(2)18-9-16-11-21(26)25(3)12-17(16)10-18/h5-8,16-18H,9-13H2,1-4H3/t16-,17+,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162627019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).