(3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one

C18H24N2O3 — CID 155426100

IUPAC(3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCOc1ccc(N2C(=O)N(CC(C)C)[C@@H]3[C@H]2C=C[C@H]3OC)cc1
InChIInChI=1S/C18H24N2O3/c1-12(2)11-19-17-15(9-10-16(17)23-4)20(18(19)21)13-5-7-14(22-3)8-6-13/h5-10,12,15-17H,11H2,1-4H3/t15-,16-,17-/m1/s1
InChIKeyJFRYYLROMZGSSQ-BRWVUGGUSA-N
MW316.40 g/mol
LogP2.92
Rot. Bonds5

About (3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one

(3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one (PubChem CID 155426100) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one
PubChem CID155426100
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCOc1ccc(N2C(=O)N(CC(C)C)[C@@H]3[C@H]2C=C[C@H]3OC)cc1
InChIInChI=1S/C18H24N2O3/c1-12(2)11-19-17-15(9-10-16(17)23-4)20(18(19)21)13-5-7-14(22-3)8-6-13/h5-10,12,15-17H,11H2,1-4H3/t15-,16-,17-/m1/s1
InChIKeyJFRYYLROMZGSSQ-BRWVUGGUSA-N
XLogP2.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
[(1R)-1-[(2R,3R)-2-(hydroxymethyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]ethyl] acetate
CID 10968351
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
(3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
CID 159950637
4-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45369916
1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide
CID 10891123
(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
(4R)-4-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 71082337
2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]phenyl]-5-methyl-1,3-thiazolidin-4-one
CID 5031264
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
5-(4-methoxyphenyl)-1-(2-methylpropyl)pyridin-2-one
CID 69441985
(4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 10891443

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one?
The IUPAC name of (3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one (CID 155426100) is (3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one.
What is the SMILES notation for (3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one?
The canonical SMILES for (3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one is COc1ccc(N2C(=O)N(CC(C)C)[C@@H]3[C@H]2C=C[C@H]3OC)cc1.
What is the InChIKey of (3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one?
The InChIKey is JFRYYLROMZGSSQ-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12(2)11-19-17-15(9-10-16(17)23-4)20(18(19)21)13-5-7-14(22-3)8-6-13/h5-10,12,15-17H,11H2,1-4H3/t15-,16-,17-/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one?
(3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one has a molecular weight of 316.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-methoxy-3-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one is sourced from PubChem (CID 155426100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).