(3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

C18H21N3O3 — CID 124793057

IUPAC(3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESCOCC(=O)N1C[C@@H]2CC[C@]3(N=C(c4ccccc4)NC3=O)[C@@H]2C1
InChIInChI=1S/C18H21N3O3/c1-24-11-15(22)21-9-13-7-8-18(14(13)10-21)17(23)19-16(20-18)12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,19,20,23)/t13-,14+,18-/m0/s1
InChIKeyVKAOIVBMTBXBEH-IYOUNJFTSA-N
MW327.38 g/mol
LogP0.82
Rot. Bonds3

About (3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

(3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (PubChem CID 124793057) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
PubChem CID124793057
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESCOCC(=O)N1C[C@@H]2CC[C@]3(N=C(c4ccccc4)NC3=O)[C@@H]2C1
InChIInChI=1S/C18H21N3O3/c1-24-11-15(22)21-9-13-7-8-18(14(13)10-21)17(23)19-16(20-18)12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,19,20,23)/t13-,14+,18-/m0/s1
InChIKeyVKAOIVBMTBXBEH-IYOUNJFTSA-N
XLogP0.82
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one with MolForge

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Related Compounds

(3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 125232723
(3aS,4S,6aR)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 124789867
(3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 124801662
1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 130657748
1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone
CID 162628668
2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192169
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
CID 135090763
2-methoxy-1-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 51137734
2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)-2-methoxyethanone
CID 156601705
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 162632603
(3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916002

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The IUPAC name of (3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (CID 124793057) is (3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.
What is the SMILES notation for (3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The canonical SMILES for (3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is COCC(=O)N1C[C@@H]2CC[C@]3(N=C(c4ccccc4)NC3=O)[C@@H]2C1.
What is the InChIKey of (3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The InChIKey is VKAOIVBMTBXBEH-IYOUNJFTSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-11-15(22)21-9-13-7-8-18(14(13)10-21)17(23)19-16(20-18)12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,19,20,23)/t13-,14+,18-/m0/s1.
What are the key properties of (3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
(3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one has a molecular weight of 327.38 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is sourced from PubChem (CID 124793057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).