[(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol

C21H24N2O4 — CID 50973682

IUPAC[(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
SMILESCOc1cc([C@H]2N[C@@H](CO)[C@H]3CN(c4ccccc4)C[C@H]32)cc2c1OCO2
InChIInChI=1S/C21H24N2O4/c1-25-18-7-13(8-19-21(18)27-12-26-19)20-16-10-23(14-5-3-2-4-6-14)9-15(16)17(11-24)22-20/h2-8,15-17,20,22,24H,9-12H2,1H3/t15-,16+,17-,20+/m0/s1
InChIKeyADGDKMSHHQKVQV-PFRQMTDMSA-N
MW368.43 g/mol
LogP2.18
Rot. Bonds4

About [(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol

[(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol (PubChem CID 50973682) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol.

Molecular Properties

Compound Name[(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
PubChem CID50973682
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
SMILESCOc1cc([C@H]2N[C@@H](CO)[C@H]3CN(c4ccccc4)C[C@H]32)cc2c1OCO2
InChIInChI=1S/C21H24N2O4/c1-25-18-7-13(8-19-21(18)27-12-26-19)20-16-10-23(14-5-3-2-4-6-14)9-15(16)17(11-24)22-20/h2-8,15-17,20,22,24H,9-12H2,1H3/t15-,16+,17-,20+/m0/s1
InChIKeyADGDKMSHHQKVQV-PFRQMTDMSA-N
XLogP2.18
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol with MolForge

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Related Compounds

2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol
CID 133119149
6-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
CID 12697528
1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
CID 20830707
(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol
CID 11844270
7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 46948795
(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 167770393
6-methoxy-2-[(1S,2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)cyclopropyl]-1H-benzimidazole
CID 155814611
(2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
CID 54111117
1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid
CID 22322886
(3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28739874
(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70081721
4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135680693

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol?
The IUPAC name of [(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol (CID 50973682) is [(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol.
What is the SMILES notation for [(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol?
The canonical SMILES for [(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol is COc1cc([C@H]2N[C@@H](CO)[C@H]3CN(c4ccccc4)C[C@H]32)cc2c1OCO2.
What is the InChIKey of [(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol?
The InChIKey is ADGDKMSHHQKVQV-PFRQMTDMSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-25-18-7-13(8-19-21(18)27-12-26-19)20-16-10-23(14-5-3-2-4-6-14)9-15(16)17(11-24)22-20/h2-8,15-17,20,22,24H,9-12H2,1H3/t15-,16+,17-,20+/m0/s1.
What are the key properties of [(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol?
[(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol has a molecular weight of 368.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol is sourced from PubChem (CID 50973682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).