(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

C29H38N2O11 — CID 171670100

About (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

(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 (PubChem CID 171670100) has the molecular formula C29H38N2O11 and a molecular weight of 590.63 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 171670100
• Molecular Formula: C29H38N2O11
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.25
• IUPAC Name: (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
• SMILES: COc1cc(CN2C[C@@H]3CC[C@@](O)(c4ncccc4C)[C@@H]3C2)ccc1OCCO.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H30N2O4.C6H8O7/c1-16-4-3-9-24-22(16)23(27)8-7-18-14-25(15-19(18)23)13-17-5-6-20(29-11-10-26)21(12-17)28-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,9,12,18-19,26-27H,7-8,10-11,13-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,19+,23-;/m0./s1
• InChIKey: YSTZHJRWRVZBQG-UVUAAVJDSA-N
• XLogP: 1.25
• TPSA: 207.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(CN2C[C@@H]3CC[C@@](O)(c4ncccc4C)[C@@H]3C2)ccc1OCCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of (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?

The InChIKey is YSTZHJRWRVZBQG-UVUAAVJDSA-N. The full InChI is InChI=1S/C23H30N2O4.C6H8O7/c1-16-4-3-9-24-22(16)23(27)8-7-18-14-25(15-19(18)23)13-17-5-6-20(29-11-10-26)21(12-17)28-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,9,12,18-19,26-27H,7-8,10-11,13-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,19+,23-;/m0./s1.

What are the key properties of (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?

(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 has a molecular weight of 590.63 g/mol, XLogP of 1.25, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 171670100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).