(3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C19H23N3O5 — CID 154812250

IUPAC(3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccc2nc(COCC(=O)N3C[C@@H]4CCOC[C@]4(C(=O)O)C3)[nH]c2c1
InChIInChI=1S/C19H23N3O5/c1-12-2-3-14-15(6-12)21-16(20-14)8-27-9-17(23)22-7-13-4-5-26-11-19(13,10-22)18(24)25/h2-3,6,13H,4-5,7-11H2,1H3,(H,20,21)(H,24,25)/t13-,19+/m0/s1
InChIKeyDFHRBNDMRDCTAB-ORAYPTAESA-N
MW373.41 g/mol
LogP1.34
Rot. Bonds5

About (3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154812250) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154812250
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name(3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccc2nc(COCC(=O)N3C[C@@H]4CCOC[C@]4(C(=O)O)C3)[nH]c2c1
InChIInChI=1S/C19H23N3O5/c1-12-2-3-14-15(6-12)21-16(20-14)8-27-9-17(23)22-7-13-4-5-26-11-19(13,10-22)18(24)25/h2-3,6,13H,4-5,7-11H2,1H3,(H,20,21)(H,24,25)/t13-,19+/m0/s1
InChIKeyDFHRBNDMRDCTAB-ORAYPTAESA-N
XLogP1.34
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

N-[(3R,4R)-4-hydroxyoxan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
CID 91792802
2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-[2-(oxolan-3-yl)ethyl]acetamide
CID 118771670
(3aR,7aR)-2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338251
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]ethanone
CID 118774627
1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
CID 157011409
(3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811843
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135111792
(3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154810434
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(3S)-3-propoxypiperidin-1-yl]ethanone
CID 125172798
(3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811655
N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
CID 91793051
2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 95721250

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154812250) is (3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is Cc1ccc2nc(COCC(=O)N3C[C@@H]4CCOC[C@]4(C(=O)O)C3)[nH]c2c1.
What is the InChIKey of (3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is DFHRBNDMRDCTAB-ORAYPTAESA-N. The full InChI is InChI=1S/C19H23N3O5/c1-12-2-3-14-15(6-12)21-16(20-14)8-27-9-17(23)22-7-13-4-5-26-11-19(13,10-22)18(24)25/h2-3,6,13H,4-5,7-11H2,1H3,(H,20,21)(H,24,25)/t13-,19+/m0/s1.
What are the key properties of (3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154812250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).