(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

C21H22N4O — CID 124788016

IUPAC(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
SMILESO=C1NC(c2ccccc2)=N[C@]12CC[C@H]1CN(Cc3cccnc3)C[C@H]12
InChIInChI=1S/C21H22N4O/c26-20-21(24-19(23-20)16-6-2-1-3-7-16)9-8-17-13-25(14-18(17)21)12-15-5-4-10-22-11-15/h1-7,10-11,17-18H,8-9,12-14H2,(H,23,24,26)/t17-,18+,21-/m0/s1
InChIKeyHKWYYVKRHCCFTH-UEXGIBASSA-N
MW346.43 g/mol
LogP2.24
Rot. Bonds3

About (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

(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 (PubChem CID 124788016) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124788016
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(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
SMILESO=C1NC(c2ccccc2)=N[C@]12CC[C@H]1CN(Cc3cccnc3)C[C@H]12
InChIInChI=1S/C21H22N4O/c26-20-21(24-19(23-20)16-6-2-1-3-7-16)9-8-17-13-25(14-18(17)21)12-15-5-4-10-22-11-15/h1-7,10-11,17-18H,8-9,12-14H2,(H,23,24,26)/t17-,18+,21-/m0/s1
InChIKeyHKWYYVKRHCCFTH-UEXGIBASSA-N
XLogP2.24
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(3aS,4S,6aR)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 124789867
(3aS,4S,6aR)-2-(5-fluoropyrimidin-2-yl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 124801662
(3aS,4S,6aR)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 124793057
(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
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
(3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 46225140
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone
CID 131685837
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
(3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124808884
(1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 72839131

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC(c2ccccc2)=N[C@]12CC[C@H]1CN(Cc3cccnc3)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is HKWYYVKRHCCFTH-UEXGIBASSA-N. The full InChI is InChI=1S/C21H22N4O/c26-20-21(24-19(23-20)16-6-2-1-3-7-16)9-8-17-13-25(14-18(17)21)12-15-5-4-10-22-11-15/h1-7,10-11,17-18H,8-9,12-14H2,(H,23,24,26)/t17-,18+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.43 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124788016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).