(3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C18H24N2O5 — CID 70756843

IUPAC(3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCOc1cc(CN2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)cc2c1OCO2
InChIInChI=1S/C18H24N2O5/c1-19-4-3-13-8-20(10-18(13,9-19)17(21)22)7-12-5-14(23-2)16-15(6-12)24-11-25-16/h5-6,13H,3-4,7-11H2,1-2H3,(H,21,22)/t13-,18-/m0/s1
InChIKeyUGRGGIMKNBFISE-UGSOOPFHSA-N
MW348.40 g/mol
LogP1.26
Rot. Bonds4

About (3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 70756843) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID70756843
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCOc1cc(CN2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)cc2c1OCO2
InChIInChI=1S/C18H24N2O5/c1-19-4-3-13-8-20(10-18(13,9-19)17(21)22)7-12-5-14(23-2)16-15(6-12)24-11-25-16/h5-6,13H,3-4,7-11H2,1-2H3,(H,21,22)/t13-,18-/m0/s1
InChIKeyUGRGGIMKNBFISE-UGSOOPFHSA-N
XLogP1.26
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154807431
8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72923481
7-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 77091899
(3aR,7aR)-2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812274
(3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 133123295
(3aS,6aS)-5-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72880603
N-[4-cyclopropyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
CID 156605646
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
CID 99930964
1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847
(2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate
CID 157287770
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45204218

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 70756843) is (3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is COc1cc(CN2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)cc2c1OCO2.
What is the InChIKey of (3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is UGRGGIMKNBFISE-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-19-4-3-13-8-20(10-18(13,9-19)17(21)22)7-12-5-14(23-2)16-15(6-12)24-11-25-16/h5-6,13H,3-4,7-11H2,1-2H3,(H,21,22)/t13-,18-/m0/s1.
What are the key properties of (3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 70756843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).