(3aS,4S,6aR)-2',3'-diethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one

C18H25N5O — CID 124912986

IUPAC(3aS,4S,6aR)-2',3'-diethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
SMILESCCC1=N[C@]2(CC[C@H]3CN(c4ncc(C)cn4)C[C@H]32)C(=O)N1CC
InChIInChI=1S/C18H25N5O/c1-4-15-21-18(16(24)23(15)5-2)7-6-13-10-22(11-14(13)18)17-19-8-12(3)9-20-17/h8-9,13-14H,4-7,10-11H2,1-3H3/t13-,14+,18-/m0/s1
InChIKeyVMCZDSKFIKDZSO-IYOUNJFTSA-N
MW327.43 g/mol
LogP2.04
Rot. Bonds3

About (3aS,4S,6aR)-2',3'-diethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one

(3aS,4S,6aR)-2',3'-diethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one (PubChem CID 124912986) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (3aS,4S,6aR)-2',3'-diethyl-2-(5-methylpyrimidin-2-yl)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-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
PubChem CID124912986
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(3aS,4S,6aR)-2',3'-diethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
SMILESCCC1=N[C@]2(CC[C@H]3CN(c4ncc(C)cn4)C[C@H]32)C(=O)N1CC
InChIInChI=1S/C18H25N5O/c1-4-15-21-18(16(24)23(15)5-2)7-6-13-10-22(11-14(13)18)17-19-8-12(3)9-20-17/h8-9,13-14H,4-7,10-11H2,1-3H3/t13-,14+,18-/m0/s1
InChIKeyVMCZDSKFIKDZSO-IYOUNJFTSA-N
XLogP2.04
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,6aR)-2',3'-diethyl-2-(5-methylpyrimidin-2-yl)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-(5-methylpyrimidin-2-yl)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-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one (CID 124912986) is (3aS,4S,6aR)-2',3'-diethyl-2-(5-methylpyrimidin-2-yl)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-(5-methylpyrimidin-2-yl)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-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one is CCC1=N[C@]2(CC[C@H]3CN(c4ncc(C)cn4)C[C@H]32)C(=O)N1CC.
What is the InChIKey of (3aS,4S,6aR)-2',3'-diethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one?
The InChIKey is VMCZDSKFIKDZSO-IYOUNJFTSA-N. The full InChI is InChI=1S/C18H25N5O/c1-4-15-21-18(16(24)23(15)5-2)7-6-13-10-22(11-14(13)18)17-19-8-12(3)9-20-17/h8-9,13-14H,4-7,10-11H2,1-3H3/t13-,14+,18-/m0/s1.
What are the key properties of (3aS,4S,6aR)-2',3'-diethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one?
(3aS,4S,6aR)-2',3'-diethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one has a molecular weight of 327.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2',3'-diethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one is sourced from PubChem (CID 124912986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).