1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone

C18H25N3O3 — CID 110156162

IUPAC1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H]2CCN(C(=O)c3cccc(C)n3)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C18H25N3O3/c1-12-5-4-6-15(19-12)17(24)20-8-7-16-14(10-20)9-18(3,11-22)21(16)13(2)23/h4-6,14,16,22H,7-11H2,1-3H3/t14-,16-,18+/m0/s1
InChIKeyWTDPIYIARSCEKI-QILLFSRXSA-N
MW331.42 g/mol
LogP1.22
Rot. Bonds2

About 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 110156162) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID110156162
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H]2CCN(C(=O)c3cccc(C)n3)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C18H25N3O3/c1-12-5-4-6-15(19-12)17(24)20-8-7-16-14(10-20)9-18(3,11-22)21(16)13(2)23/h4-6,14,16,22H,7-11H2,1-3H3/t14-,16-,18+/m0/s1
InChIKeyWTDPIYIARSCEKI-QILLFSRXSA-N
XLogP1.22
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 110156162) is 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@H]2CCN(C(=O)c3cccc(C)n3)C[C@@H]2C[C@]1(C)CO.
What is the InChIKey of 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is WTDPIYIARSCEKI-QILLFSRXSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-5-4-6-15(19-12)17(24)20-8-7-16-14(10-20)9-18(3,11-22)21(16)13(2)23/h4-6,14,16,22H,7-11H2,1-3H3/t14-,16-,18+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 331.42 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 110156162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).