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

C20H27N5O — CID 124912826

IUPAC(3aS,4S,6aR)-3'-(cyclopropylmethyl)-2'-ethyl-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)N1CC1CC1
InChIInChI=1S/C20H27N5O/c1-3-17-23-20(18(26)25(17)10-14-4-5-14)7-6-15-11-24(12-16(15)20)19-21-8-13(2)9-22-19/h8-9,14-16H,3-7,10-12H2,1-2H3/t15-,16+,20-/m0/s1
InChIKeyINLODDCLNPLHAB-YRNRMSPPSA-N
MW353.47 g/mol
LogP2.43
Rot. Bonds4

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

(3aS,4S,6aR)-3'-(cyclopropylmethyl)-2'-ethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one (PubChem CID 124912826) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (3aS,4S,6aR)-3'-(cyclopropylmethyl)-2'-ethyl-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)-3'-(cyclopropylmethyl)-2'-ethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
PubChem CID124912826
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(3aS,4S,6aR)-3'-(cyclopropylmethyl)-2'-ethyl-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)N1CC1CC1
InChIInChI=1S/C20H27N5O/c1-3-17-23-20(18(26)25(17)10-14-4-5-14)7-6-15-11-24(12-16(15)20)19-21-8-13(2)9-22-19/h8-9,14-16H,3-7,10-12H2,1-2H3/t15-,16+,20-/m0/s1
InChIKeyINLODDCLNPLHAB-YRNRMSPPSA-N
XLogP2.43
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-3'-(cyclopropylmethyl)-2'-ethyl-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)-3'-(cyclopropylmethyl)-2'-ethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one (CID 124912826) is (3aS,4S,6aR)-3'-(cyclopropylmethyl)-2'-ethyl-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)-3'-(cyclopropylmethyl)-2'-ethyl-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)-3'-(cyclopropylmethyl)-2'-ethyl-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)N1CC1CC1.
What is the InChIKey of (3aS,4S,6aR)-3'-(cyclopropylmethyl)-2'-ethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one?
The InChIKey is INLODDCLNPLHAB-YRNRMSPPSA-N. The full InChI is InChI=1S/C20H27N5O/c1-3-17-23-20(18(26)25(17)10-14-4-5-14)7-6-15-11-24(12-16(15)20)19-21-8-13(2)9-22-19/h8-9,14-16H,3-7,10-12H2,1-2H3/t15-,16+,20-/m0/s1.
What are the key properties of (3aS,4S,6aR)-3'-(cyclopropylmethyl)-2'-ethyl-2-(5-methylpyrimidin-2-yl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one?
(3aS,4S,6aR)-3'-(cyclopropylmethyl)-2'-ethyl-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 353.47 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-3'-(cyclopropylmethyl)-2'-ethyl-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 124912826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).