(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

C21H29N3O — CID 124814054

IUPAC(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
SMILESCCC1=N[C@]2(CC[C@H]3CN(Cc4ccc(C)cc4)C[C@H]32)C(=O)N1CC
InChIInChI=1S/C21H29N3O/c1-4-19-22-21(20(25)24(19)5-2)11-10-17-13-23(14-18(17)21)12-16-8-6-15(3)7-9-16/h6-9,17-18H,4-5,10-14H2,1-3H3/t17-,18+,21-/m0/s1
InChIKeyKLBLXWHIMHYYRI-UEXGIBASSA-N
MW339.48 g/mol
LogP3.25
Rot. Bonds4

About (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

(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 (PubChem CID 124814054) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124814054
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(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
SMILESCCC1=N[C@]2(CC[C@H]3CN(Cc4ccc(C)cc4)C[C@H]32)C(=O)N1CC
InChIInChI=1S/C21H29N3O/c1-4-19-22-21(20(25)24(19)5-2)11-10-17-13-23(14-18(17)21)12-16-8-6-15(3)7-9-16/h6-9,17-18H,4-5,10-14H2,1-3H3/t17-,18+,21-/m0/s1
InChIKeyKLBLXWHIMHYYRI-UEXGIBASSA-N
XLogP3.25
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 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',3'-diethyl-2-[(4-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',3'-diethyl-2-[(4-methylphenyl)methyl]spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one (CID 124814054) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=N[C@]2(CC[C@H]3CN(Cc4ccc(C)cc4)C[C@H]32)C(=O)N1CC.
What is the InChIKey of (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?
The InChIKey is KLBLXWHIMHYYRI-UEXGIBASSA-N. The full InChI is InChI=1S/C21H29N3O/c1-4-19-22-21(20(25)24(19)5-2)11-10-17-13-23(14-18(17)21)12-16-8-6-15(3)7-9-16/h6-9,17-18H,4-5,10-14H2,1-3H3/t17-,18+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 339.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124814054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).