(3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C22H26N2O4 — CID 122045315

IUPAC(3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(OCc2ccccn2)c(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C22H26N2O4/c1-27-19-7-8-20(28-14-18-6-2-3-10-23-18)16(11-19)12-24-13-17-5-4-9-22(17,15-24)21(25)26/h2-3,6-8,10-11,17H,4-5,9,12-15H2,1H3,(H,25,26)/t17-,22+/m0/s1
InChIKeyNZKJJVWTIUYODQ-HTAPYJJXSA-N
MW382.46 g/mol
LogP3.36
Rot. Bonds7

About (3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122045315) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122045315
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(OCc2ccccn2)c(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C22H26N2O4/c1-27-19-7-8-20(28-14-18-6-2-3-10-23-18)16(11-19)12-24-13-17-5-4-9-22(17,15-24)21(25)26/h2-3,6-8,10-11,17H,4-5,9,12-15H2,1H3,(H,25,26)/t17-,22+/m0/s1
InChIKeyNZKJJVWTIUYODQ-HTAPYJJXSA-N
XLogP3.36
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045263
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045023
(3aS,6aR)-2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045260
(3aS,6aR)-2-[(2-butoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045036
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681139
(3S,4R)-1-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120769872
2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 126769119
(3aS,6aR)-2-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045073
4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane
CID 75451679
(3aS,6aR)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045354
(3aS,6aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045208

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122045315) is (3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COc1ccc(OCc2ccccn2)c(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is NZKJJVWTIUYODQ-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-19-7-8-20(28-14-18-6-2-3-10-23-18)16(11-19)12-24-13-17-5-4-9-22(17,15-24)21(25)26/h2-3,6-8,10-11,17H,4-5,9,12-15H2,1H3,(H,25,26)/t17-,22+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122045315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).