(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

C22H31N3O2 — CID 124821956

IUPAC(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
SMILESCCC1=N[C@]2(CC[C@H]3CN(Cc4ccccc4C)C[C@H]32)C(=O)N1CCOC
InChIInChI=1S/C22H31N3O2/c1-4-20-23-22(21(26)25(20)11-12-27-3)10-9-18-14-24(15-19(18)22)13-17-8-6-5-7-16(17)2/h5-8,18-19H,4,9-15H2,1-3H3/t18-,19+,22-/m0/s1
InChIKeyQTDGOEKJDLOXEE-JQVVWYNYSA-N
MW369.51 g/mol
LogP2.87
Rot. Bonds6

About (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

(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 (PubChem CID 124821956) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124821956
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(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
SMILESCCC1=N[C@]2(CC[C@H]3CN(Cc4ccccc4C)C[C@H]32)C(=O)N1CCOC
InChIInChI=1S/C22H31N3O2/c1-4-20-23-22(21(26)25(20)11-12-27-3)10-9-18-14-24(15-19(18)22)13-17-8-6-5-7-16(17)2/h5-8,18-19H,4,9-15H2,1-3H3/t18-,19+,22-/m0/s1
InChIKeyQTDGOEKJDLOXEE-JQVVWYNYSA-N
XLogP2.87
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=N[C@]2(CC[C@H]3CN(Cc4ccccc4C)C[C@H]32)C(=O)N1CCOC.
What is the InChIKey of (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?
The InChIKey is QTDGOEKJDLOXEE-JQVVWYNYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-4-20-23-22(21(26)25(20)11-12-27-3)10-9-18-14-24(15-19(18)22)13-17-8-6-5-7-16(17)2/h5-8,18-19H,4,9-15H2,1-3H3/t18-,19+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.51 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124821956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).