[(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol

C24H32N2O — CID 50951413

IUPAC[(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol
SMILESCC(C)C[C@@]1(CO)N[C@H](c2ccccc2-c2ccccc2)[C@@H]2CN(C)C[C@@H]21
InChIInChI=1S/C24H32N2O/c1-17(2)13-24(16-27)22-15-26(3)14-21(22)23(25-24)20-12-8-7-11-19(20)18-9-5-4-6-10-18/h4-12,17,21-23,25,27H,13-16H2,1-3H3/t21-,22+,23-,24+/m1/s1
InChIKeyXQWAPSKEGMLKCG-QPXUXIHVSA-N
MW364.53 g/mol
LogP3.95
Rot. Bonds5

About [(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol

[(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol (PubChem CID 50951413) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is [(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol
PubChem CID50951413
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name[(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol
SMILESCC(C)C[C@@]1(CO)N[C@H](c2ccccc2-c2ccccc2)[C@@H]2CN(C)C[C@@H]21
InChIInChI=1S/C24H32N2O/c1-17(2)13-24(16-27)22-15-26(3)14-21(22)23(25-24)20-12-8-7-11-19(20)18-9-5-4-6-10-18/h4-12,17,21-23,25,27H,13-16H2,1-3H3/t21-,22+,23-,24+/m1/s1
InChIKeyXQWAPSKEGMLKCG-QPXUXIHVSA-N
XLogP3.95
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
The IUPAC name of [(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol (CID 50951413) is [(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol.
What is the SMILES notation for [(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
The canonical SMILES for [(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol is CC(C)C[C@@]1(CO)N[C@H](c2ccccc2-c2ccccc2)[C@@H]2CN(C)C[C@@H]21.
What is the InChIKey of [(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
The InChIKey is XQWAPSKEGMLKCG-QPXUXIHVSA-N. The full InChI is InChI=1S/C24H32N2O/c1-17(2)13-24(16-27)22-15-26(3)14-21(22)23(25-24)20-12-8-7-11-19(20)18-9-5-4-6-10-18/h4-12,17,21-23,25,27H,13-16H2,1-3H3/t21-,22+,23-,24+/m1/s1.
What are the key properties of [(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
[(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol has a molecular weight of 364.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aR,6aS)-5-methyl-3-(2-methylpropyl)-1-(2-phenylphenyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol is sourced from PubChem (CID 50951413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).