(3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

C21H27N3O2 — CID 97384385

IUPAC(3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESO=C1NC(c2ccccc2)=N[C@@]12CC[C@@H]1CN(CC3CCOCC3)C[C@@H]12
InChIInChI=1S/C21H27N3O2/c25-20-21(23-19(22-20)16-4-2-1-3-5-16)9-6-17-13-24(14-18(17)21)12-15-7-10-26-11-8-15/h1-5,15,17-18H,6-14H2,(H,22,23,25)/t17-,18+,21-/m1/s1
InChIKeyVCMHIAICTRNURA-LVCYWYKZSA-N
MW353.47 g/mol
LogP2.07
Rot. Bonds3

About (3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

(3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (PubChem CID 97384385) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
PubChem CID97384385
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESO=C1NC(c2ccccc2)=N[C@@]12CC[C@@H]1CN(CC3CCOCC3)C[C@@H]12
InChIInChI=1S/C21H27N3O2/c25-20-21(23-19(22-20)16-4-2-1-3-5-16)9-6-17-13-24(14-18(17)21)12-15-7-10-26-11-8-15/h1-5,15,17-18H,6-14H2,(H,22,23,25)/t17-,18+,21-/m1/s1
InChIKeyVCMHIAICTRNURA-LVCYWYKZSA-N
XLogP2.07
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The IUPAC name of (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) is (3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[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-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The canonical SMILES for (3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[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(CC3CCOCC3)C[C@@H]12.
What is the InChIKey of (3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The InChIKey is VCMHIAICTRNURA-LVCYWYKZSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-20-21(23-19(22-20)16-4-2-1-3-5-16)9-6-17-13-24(14-18(17)21)12-15-7-10-26-11-8-15/h1-5,15,17-18H,6-14H2,(H,22,23,25)/t17-,18+,21-/m1/s1.
What are the key properties of (3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
(3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one has a molecular weight of 353.47 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is sourced from PubChem (CID 97384385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).