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

C17H25N3O2 — CID 133120595

IUPAC(3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCCc1ccc(CN2C[C@H]3CCN(C)C[C@@]3(C(=O)O)C2)nc1
InChIInChI=1S/C17H25N3O2/c1-3-13-4-5-15(18-8-13)10-20-9-14-6-7-19(2)11-17(14,12-20)16(21)22/h4-5,8,14H,3,6-7,9-12H2,1-2H3,(H,21,22)/t14-,17-/m1/s1
InChIKeyFEUQXBOBQGVIER-RHSMWYFYSA-N
MW303.41 g/mol
LogP1.48
Rot. Bonds4

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

(3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 133120595) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID133120595
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCCc1ccc(CN2C[C@H]3CCN(C)C[C@@]3(C(=O)O)C2)nc1
InChIInChI=1S/C17H25N3O2/c1-3-13-4-5-15(18-8-13)10-20-9-14-6-7-19(2)11-17(14,12-20)16(21)22/h4-5,8,14H,3,6-7,9-12H2,1-2H3,(H,21,22)/t14-,17-/m1/s1
InChIKeyFEUQXBOBQGVIER-RHSMWYFYSA-N
XLogP1.48
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70728579
1-[(5-ethyl-2-pyridinyl)methyl]-4-methylpiperazine
CID 118638744
(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113665
4-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]benzoic acid
CID 72938414
(3aS,6aR)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680021
1-[1-[(5-ethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine
CID 77085193
1-[(3R)-1-[(5-ethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine
CID 99931796
5-ethyl-2-(pyrrolidin-1-ylmethyl)pyridine
CID 89095451
(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
5-ethyl-2-(piperidin-1-ylmethyl)pyridine
CID 58495459
[1-[(5-ethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 79739861
(4S)-9-[(5-ethyl-2-pyridinyl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97150369

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 133120595) is (3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CCc1ccc(CN2C[C@H]3CCN(C)C[C@@]3(C(=O)O)C2)nc1.
What is the InChIKey of (3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is FEUQXBOBQGVIER-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-13-4-5-15(18-8-13)10-20-9-14-6-7-19(2)11-17(14,12-20)16(21)22/h4-5,8,14H,3,6-7,9-12H2,1-2H3,(H,21,22)/t14-,17-/m1/s1.
What are the key properties of (3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 133120595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).