(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

C18H23N3O3 — CID 137338251

IUPAC(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
SMILESCc1ccc2nc(CCN3C[C@@H]4COCC[C@]4(C(=O)O)C3)[nH]c2c1
InChIInChI=1S/C18H23N3O3/c1-12-2-3-14-15(8-12)20-16(19-14)4-6-21-9-13-10-24-7-5-18(13,11-21)17(22)23/h2-3,8,13H,4-7,9-11H2,1H3,(H,19,20)(H,22,23)/t13-,18+/m1/s1
InChIKeyNBRRDTZZBADWGQ-ACJLOTCBSA-N
MW329.40 g/mol
LogP1.84
Rot. Bonds4

About (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

(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 (PubChem CID 137338251) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137338251
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(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
SMILESCc1ccc2nc(CCN3C[C@@H]4COCC[C@]4(C(=O)O)C3)[nH]c2c1
InChIInChI=1S/C18H23N3O3/c1-12-2-3-14-15(8-12)20-16(19-14)4-6-21-9-13-10-24-7-5-18(13,11-21)17(22)23/h2-3,8,13H,4-7,9-11H2,1H3,(H,19,20)(H,22,23)/t13-,18+/m1/s1
InChIKeyNBRRDTZZBADWGQ-ACJLOTCBSA-N
XLogP1.84
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(3aR,7aR)-2-[(4-methoxy-3-methylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336144
(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337034
(3aR,7aR)-2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343164
(3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626890
(3aR,7aR)-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337757
(3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338466
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137334545
(3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137339931
(3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343833
(3aS,7aS)-2-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626717

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2nc(CCN3C[C@@H]4COCC[C@]4(C(=O)O)C3)[nH]c2c1.
What is the InChIKey of (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?
The InChIKey is NBRRDTZZBADWGQ-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-2-3-14-15(8-12)20-16(19-14)4-6-21-9-13-10-24-7-5-18(13,11-21)17(22)23/h2-3,8,13H,4-7,9-11H2,1H3,(H,19,20)(H,22,23)/t13-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137338251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).