(3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

C20H24N4O2 — CID 97384391

IUPAC(3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESO=C(N1CCCC1)N1C[C@H]2CC[C@@]3(N=C(c4ccccc4)NC3=O)[C@H]2C1
InChIInChI=1S/C20H24N4O2/c25-18-20(22-17(21-18)14-6-2-1-3-7-14)9-8-15-12-24(13-16(15)20)19(26)23-10-4-5-11-23/h1-3,6-7,15-16H,4-5,8-13H2,(H,21,22,25)/t15-,16+,20-/m1/s1
InChIKeyAAQHKUWTXHGCQP-GQIGUUNPSA-N
MW352.44 g/mol
LogP1.86
Rot. Bonds1

About (3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

(3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (PubChem CID 97384391) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
PubChem CID97384391
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESO=C(N1CCCC1)N1C[C@H]2CC[C@@]3(N=C(c4ccccc4)NC3=O)[C@H]2C1
InChIInChI=1S/C20H24N4O2/c25-18-20(22-17(21-18)14-6-2-1-3-7-14)9-8-15-12-24(13-16(15)20)19(26)23-10-4-5-11-23/h1-3,6-7,15-16H,4-5,8-13H2,(H,21,22,25)/t15-,16+,20-/m1/s1
InChIKeyAAQHKUWTXHGCQP-GQIGUUNPSA-N
XLogP1.86
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one with MolForge

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Related Compounds

(3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97384384
(3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97384385
(3aR,4R,6aS)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97384386
(3aR,4R,6aS)-2'-methyl-5'-oxo-N-(2-phenylethyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97406794
(3aR,4R,6aS)-N-[(3-fluorophenyl)methyl]-2'-methyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521379
(3aR,4R,6aS)-2'-methyl-N-[(2-methylphenyl)methyl]-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521380
(3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 97521400
(3aR,4R,6aS)-2-benzyl-3'-(cyclopropylmethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 97521450
(3aR,4R,6aS)-3'-(cyclopropylmethyl)-2'-methyl-2-[(4-methylphenyl)methyl]spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 97521451
(3aR,4R,6aS)-2'-ethyl-N-[(3-fluorophenyl)methyl]-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521551
(3aR,4R,6aS)-N-benzyl-2'-ethyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521552
(3aR,4R,6aS)-2'-ethyl-N-[(2-methylphenyl)methyl]-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521553

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The IUPAC name of (3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (CID 97384391) is (3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.
What is the SMILES notation for (3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The canonical SMILES for (3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is O=C(N1CCCC1)N1C[C@H]2CC[C@@]3(N=C(c4ccccc4)NC3=O)[C@H]2C1.
What is the InChIKey of (3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The InChIKey is AAQHKUWTXHGCQP-GQIGUUNPSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-18-20(22-17(21-18)14-6-2-1-3-7-14)9-8-15-12-24(13-16(15)20)19(26)23-10-4-5-11-23/h1-3,6-7,15-16H,4-5,8-13H2,(H,21,22,25)/t15-,16+,20-/m1/s1.
What are the key properties of (3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
(3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one has a molecular weight of 352.44 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is sourced from PubChem (CID 97384391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).