2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride

C23H29Cl2N3O3 — CID 171329760

IUPAC2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(c4nc5c(cc4C(=O)O)CCC5)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C23H27N3O3.2ClH/c1-25-11-16-12-26(13-19(16)21(25)14-6-8-17(29-2)9-7-14)22-18(23(27)28)10-15-4-3-5-20(15)24-22;;/h6-10,16,19,21H,3-5,11-13H2,1-2H3,(H,27,28);2*1H/t16-,19+,21+;;/m0../s1
InChIKeyXKGUTUMXECGEDL-XOONGARPSA-N
MW466.41 g/mol
LogP3.86
Rot. Bonds4

About 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride

2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 171329760) has the molecular formula C23H29Cl2N3O3 and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride
PubChem CID171329760
Molecular FormulaC23H29Cl2N3O3
Molecular Weight466.41 g/mol
Exact Mass465.16
IUPAC Name2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(c4nc5c(cc4C(=O)O)CCC5)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C23H27N3O3.2ClH/c1-25-11-16-12-26(13-19(16)21(25)14-6-8-17(29-2)9-7-14)22-18(23(27)28)10-15-4-3-5-20(15)24-22;;/h6-10,16,19,21H,3-5,11-13H2,1-2H3,(H,27,28);2*1H/t16-,19+,21+;;/m0../s1
InChIKeyXKGUTUMXECGEDL-XOONGARPSA-N
XLogP3.86
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

2-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 70765515
2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 86283103
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 115562370
2-(4-methoxypiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62702679
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 175642667
2-(2,6-dimethylmorpholin-4-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 62703000
[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;hydrochloride
CID 171708472
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride
CID 171331019
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-hydroxycyclohexyl)methanone;hydrochloride
CID 171709530
6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride
CID 171330744
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride
CID 171709977
[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-aminoethyl)-2-fluorophenyl]methanone;dihydrochloride
CID 171325886

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride (CID 171329760) is 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride is COc1ccc([C@@H]2[C@@H]3CN(c4nc5c(cc4C(=O)O)CCC5)C[C@@H]3CN2C)cc1.Cl.Cl.
What is the InChIKey of 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is XKGUTUMXECGEDL-XOONGARPSA-N. The full InChI is InChI=1S/C23H27N3O3.2ClH/c1-25-11-16-12-26(13-19(16)21(25)14-6-8-17(29-2)9-7-14)22-18(23(27)28)10-15-4-3-5-20(15)24-22;;/h6-10,16,19,21H,3-5,11-13H2,1-2H3,(H,27,28);2*1H/t16-,19+,21+;;/m0../s1.
What are the key properties of 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride?
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 466.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 171329760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).