[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone

C26H32N2O — CID 171913555

IUPAC[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H]2CN(CC3CCCCC3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C26H32N2O/c29-26(22-14-8-3-9-15-22)28-18-23-17-27(16-20-10-4-1-5-11-20)19-24(23)25(28)21-12-6-2-7-13-21/h2-3,6-9,12-15,20,23-25H,1,4-5,10-11,16-19H2/t23-,24-,25+/m0/s1
InChIKeyGWPXXLOHBIHTCO-CCDWMCETSA-N
MW388.56 g/mol
LogP5.01
Rot. Bonds4

About [(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone

[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone (PubChem CID 171913555) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
PubChem CID171913555
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H]2CN(CC3CCCCC3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C26H32N2O/c29-26(22-14-8-3-9-15-22)28-18-23-17-27(16-20-10-4-1-5-11-20)19-24(23)25(28)21-12-6-2-7-13-21/h2-3,6-9,12-15,20,23-25H,1,4-5,10-11,16-19H2/t23-,24-,25+/m0/s1
InChIKeyGWPXXLOHBIHTCO-CCDWMCETSA-N
XLogP5.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The IUPAC name of [(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone (CID 171913555) is [(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The canonical SMILES for [(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@@H]2CN(CC3CCCCC3)C[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of [(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The InChIKey is GWPXXLOHBIHTCO-CCDWMCETSA-N. The full InChI is InChI=1S/C26H32N2O/c29-26(22-14-8-3-9-15-22)28-18-23-17-27(16-20-10-4-1-5-11-20)19-24(23)25(28)21-12-6-2-7-13-21/h2-3,6-9,12-15,20,23-25H,1,4-5,10-11,16-19H2/t23-,24-,25+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone has a molecular weight of 388.56 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone is sourced from PubChem (CID 171913555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).