(3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

C18H22ClN3O — CID 97406804

IUPAC(3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESCCC1=N[C@@]2(CC[C@@H]3CN(Cc4ccc(Cl)cc4)C[C@@H]32)C(=O)N1
InChIInChI=1S/C18H22ClN3O/c1-2-16-20-17(23)18(21-16)8-7-13-10-22(11-15(13)18)9-12-3-5-14(19)6-4-12/h3-6,13,15H,2,7-11H2,1H3,(H,20,21,23)/t13-,15+,18-/m1/s1
InChIKeyGECJTJJHUMTKFV-QIIPPGSGSA-N
MW331.85 g/mol
LogP2.86
Rot. Bonds3

About (3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

(3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (PubChem CID 97406804) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is (3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
PubChem CID97406804
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name(3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESCCC1=N[C@@]2(CC[C@@H]3CN(Cc4ccc(Cl)cc4)C[C@@H]32)C(=O)N1
InChIInChI=1S/C18H22ClN3O/c1-2-16-20-17(23)18(21-16)8-7-13-10-22(11-15(13)18)9-12-3-5-14(19)6-4-12/h3-6,13,15H,2,7-11H2,1H3,(H,20,21,23)/t13-,15+,18-/m1/s1
InChIKeyGECJTJJHUMTKFV-QIIPPGSGSA-N
XLogP2.86
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[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)-2',3'-diethyl-2-[(4-methylphenyl)methyl]spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 124814054
(3aS,4S,6aR)-2'-phenyl-2-(pyridin-3-ylmethyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 124788016
(3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid
CID 155832513
(3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 124811509
(3aR,4R,7aS)-2-[(3,4-dichlorophenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 166615148
(3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid
CID 155853141
3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 82023869
3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 91139311
(3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135118471
(3aS,4S,6aR)-2'-ethyl-3'-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 124821956
(3aR,4R,7aS)-4-ethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135096750
5-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazole
CID 134073320

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The IUPAC name of (3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (CID 97406804) is (3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.
What is the SMILES notation for (3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The canonical SMILES for (3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is CCC1=N[C@@]2(CC[C@@H]3CN(Cc4ccc(Cl)cc4)C[C@@H]32)C(=O)N1.
What is the InChIKey of (3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The InChIKey is GECJTJJHUMTKFV-QIIPPGSGSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-2-16-20-17(23)18(21-16)8-7-13-10-22(11-15(13)18)9-12-3-5-14(19)6-4-12/h3-6,13,15H,2,7-11H2,1H3,(H,20,21,23)/t13-,15+,18-/m1/s1.
What are the key properties of (3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
(3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one has a molecular weight of 331.85 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is sourced from PubChem (CID 97406804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).