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

C20H24Cl2N4O — CID 171330097

IUPAC6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride
SMILESCOc1ccc([C@H]2[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C20H22N4O.2ClH/c1-23-11-16-12-24(19-8-3-14(9-21)10-22-19)13-18(16)20(23)15-4-6-17(25-2)7-5-15;;/h3-8,10,16,18,20H,11-13H2,1-2H3;2*1H/t16-,18+,20-;;/m0../s1
InChIKeyNACSEFLSWZZQOQ-WECJYQQASA-N
MW407.35 g/mol
LogP3.54
Rot. Bonds3

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

6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride (PubChem CID 171330097) has the molecular formula C20H24Cl2N4O and a molecular weight of 407.35 g/mol. Its IUPAC name is 6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride
PubChem CID171330097
Molecular FormulaC20H24Cl2N4O
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Name6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride
SMILESCOc1ccc([C@H]2[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C20H22N4O.2ClH/c1-23-11-16-12-24(19-8-3-14(9-21)10-22-19)13-18(16)20(23)15-4-6-17(25-2)7-5-15;;/h3-8,10,16,18,20H,11-13H2,1-2H3;2*1H/t16-,18+,20-;;/m0../s1
InChIKeyNACSEFLSWZZQOQ-WECJYQQASA-N
XLogP3.54
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride?
The IUPAC name of 6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride (CID 171330097) is 6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride.
What is the SMILES notation for 6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride?
The canonical SMILES for 6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride is COc1ccc([C@H]2[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3CN2C)cc1.Cl.Cl.
What is the InChIKey of 6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride?
The InChIKey is NACSEFLSWZZQOQ-WECJYQQASA-N. The full InChI is InChI=1S/C20H22N4O.2ClH/c1-23-11-16-12-24(19-8-3-14(9-21)10-22-19)13-18(16)20(23)15-4-6-17(25-2)7-5-15;;/h3-8,10,16,18,20H,11-13H2,1-2H3;2*1H/t16-,18+,20-;;/m0../s1.
What are the key properties of 6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride?
6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride has a molecular weight of 407.35 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride is sourced from PubChem (CID 171330097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).