(3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H36N2O9 — CID 171670116

IUPAC(3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1ccc(CN2C[C@@H]3CC[C@@](O)(c4ccccn4)[C@@H]3C2)c(C)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H28N2O2.C6H8O7/c1-15-16(2)20(26-3)8-7-17(15)12-24-13-18-9-10-22(25,19(18)14-24)21-6-4-5-11-23-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,11,18-19,25H,9-10,12-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,19+,22-;/m0./s1
InChIKeyXHXBZYWRJYMBHV-IVQNGODSSA-N
MW544.60 g/mol
LogP2.19
Rot. Bonds9

About (3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

(3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670116) has the molecular formula C28H36N2O9 and a molecular weight of 544.60 g/mol. Its IUPAC name is (3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670116
Molecular FormulaC28H36N2O9
Molecular Weight544.60 g/mol
Exact Mass544.24
IUPAC Name(3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1ccc(CN2C[C@@H]3CC[C@@](O)(c4ccccn4)[C@@H]3C2)c(C)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H28N2O2.C6H8O7/c1-15-16(2)20(26-3)8-7-17(15)12-24-13-18-9-10-22(25,19(18)14-24)21-6-4-5-11-23-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,11,18-19,25H,9-10,12-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,19+,22-;/m0./s1
InChIKeyXHXBZYWRJYMBHV-IVQNGODSSA-N
XLogP2.19
TPSA177.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670106
(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92598050
(3aS,4S,6aR)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670100
(3aS,4S,6aR)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92594361
(3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670095
2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46958143
(3aS,4S,6aR)-2-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670099
(3aR,4R,6aS)-2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559212
(3aS,4S,6aR)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559152
(3aR,4R,6aS)-2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95854931
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46953551
2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 171670521

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670116) is (3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1ccc(CN2C[C@@H]3CC[C@@](O)(c4ccccn4)[C@@H]3C2)c(C)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is XHXBZYWRJYMBHV-IVQNGODSSA-N. The full InChI is InChI=1S/C22H28N2O2.C6H8O7/c1-15-16(2)20(26-3)8-7-17(15)12-24-13-18-9-10-22(25,19(18)14-24)21-6-4-5-11-23-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,11,18-19,25H,9-10,12-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,19+,22-;/m0./s1.
What are the key properties of (3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
(3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 544.60 g/mol, XLogP of 2.19, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).