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

C16H22N4O3 — CID 110155930

IUPAC1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(pyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H]2CCN(C(=O)c3ncccn3)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C16H22N4O3/c1-11(22)20-13-4-7-19(9-12(13)8-16(20,2)10-21)15(23)14-17-5-3-6-18-14/h3,5-6,12-13,21H,4,7-10H2,1-2H3/t12-,13-,16+/m0/s1
InChIKeyCZUSKTPODZCNBO-HEHGZKQESA-N
MW318.38 g/mol
LogP0.31
Rot. Bonds2

About 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(pyrimidine-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-(pyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 110155930) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(pyrimidine-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-(pyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID110155930
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(pyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H]2CCN(C(=O)c3ncccn3)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C16H22N4O3/c1-11(22)20-13-4-7-19(9-12(13)8-16(20,2)10-21)15(23)14-17-5-3-6-18-14/h3,5-6,12-13,21H,4,7-10H2,1-2H3/t12-,13-,16+/m0/s1
InChIKeyCZUSKTPODZCNBO-HEHGZKQESA-N
XLogP0.31
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
1-[(2R,3aS,7aS)-1-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]ethanone
CID 110156576
(4-propan-2-ylpiperidin-1-yl)-pyrimidin-2-ylmethanone
CID 118902078
[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 97422838
(4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one
CID 175657190
1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 133140613
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97386807
N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide
CID 110125080
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
CID 95584354
1-acetyl-N-pyrimidin-2-ylpiperidine-4-carboxamide
CID 29367836
[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone
CID 100619229
[2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
CID 133142880

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(pyrimidine-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-(pyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 110155930) is 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(pyrimidine-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-(pyrimidine-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-(pyrimidine-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)c3ncccn3)C[C@@H]2C[C@]1(C)CO.
What is the InChIKey of 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(pyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is CZUSKTPODZCNBO-HEHGZKQESA-N. The full InChI is InChI=1S/C16H22N4O3/c1-11(22)20-13-4-7-19(9-12(13)8-16(20,2)10-21)15(23)14-17-5-3-6-18-14/h3,5-6,12-13,21H,4,7-10H2,1-2H3/t12-,13-,16+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(pyrimidine-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-(pyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 318.38 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(pyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 110155930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).