(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

C19H30Cl2N2O2 — CID 171329740

IUPAC(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCOc1ccc([C@H]2[C@@H]3CN(C4CCOCC4)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C19H28N2O2.2ClH/c1-20-11-15-12-21(16-7-9-23-10-8-16)13-18(15)19(20)14-3-5-17(22-2)6-4-14;;/h3-6,15-16,18-19H,7-13H2,1-2H3;2*1H/t15-,18+,19-;;/m0../s1
InChIKeyCKGWHXKOOLEKRP-BVVCMWIPSA-N
MW389.37 g/mol
LogP3.25
Rot. Bonds3

About (3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (PubChem CID 171329740) has the molecular formula C19H30Cl2N2O2 and a molecular weight of 389.37 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
PubChem CID171329740
Molecular FormulaC19H30Cl2N2O2
Molecular Weight389.37 g/mol
Exact Mass388.17
IUPAC Name(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCOc1ccc([C@H]2[C@@H]3CN(C4CCOCC4)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C19H28N2O2.2ClH/c1-20-11-15-12-21(16-7-9-23-10-8-16)13-18(15)19(20)14-3-5-17(22-2)6-4-14;;/h3-6,15-16,18-19H,7-13H2,1-2H3;2*1H/t15-,18+,19-;;/m0../s1
InChIKeyCKGWHXKOOLEKRP-BVVCMWIPSA-N
XLogP3.25
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The IUPAC name of (3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (CID 171329740) is (3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.
What is the SMILES notation for (3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The canonical SMILES for (3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is COc1ccc([C@H]2[C@@H]3CN(C4CCOCC4)C[C@@H]3CN2C)cc1.Cl.Cl.
What is the InChIKey of (3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The InChIKey is CKGWHXKOOLEKRP-BVVCMWIPSA-N. The full InChI is InChI=1S/C19H28N2O2.2ClH/c1-20-11-15-12-21(16-7-9-23-10-8-16)13-18(15)19(20)14-3-5-17(22-2)6-4-14;;/h3-6,15-16,18-19H,7-13H2,1-2H3;2*1H/t15-,18+,19-;;/m0../s1.
What are the key properties of (3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride has a molecular weight of 389.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 171329740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).