2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one

C22H32N4O4 — CID 136899488

IUPAC2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCOCC(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)[C@@H]4C[C@H]4C)C3)cc(=O)[nH]2)CC1
InChIInChI=1S/C22H32N4O4/c1-14-10-17(14)22(29)26-7-3-4-16(12-26)18-11-19(27)24-21(23-18)15-5-8-25(9-6-15)20(28)13-30-2/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,24,27)/t14-,16+,17-/m1/s1
InChIKeyVPTSBIGKGPXJJT-HYVNUMGLSA-N
MW416.52 g/mol
LogP1.48
Rot. Bonds5

About 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one

2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136899488) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136899488
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCOCC(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)[C@@H]4C[C@H]4C)C3)cc(=O)[nH]2)CC1
InChIInChI=1S/C22H32N4O4/c1-14-10-17(14)22(29)26-7-3-4-16(12-26)18-11-19(27)24-21(23-18)15-5-8-25(9-6-15)20(28)13-30-2/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,24,27)/t14-,16+,17-/m1/s1
InChIKeyVPTSBIGKGPXJJT-HYVNUMGLSA-N
XLogP1.48
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3R)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 137090424
4-[1-(3-methoxypropanoyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136797281
4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136860261
2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 137090413
2-[1-(2-methylpropanoyl)piperidin-4-yl]-4-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136860274
2-[1-(cyclohexylmethyl)piperidin-4-yl]-4-(1-propanoylpiperidin-3-yl)-1H-pyrimidin-6-one
CID 136797225
4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136892208
4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136860298
2-[1-(cyclohexylmethyl)piperidin-4-yl]-4-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136860306
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one
CID 136797247
7-[(4-methoxyphenyl)methyl]-2-[(3R)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137036566

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one (CID 136899488) is 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one is COCC(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)[C@@H]4C[C@H]4C)C3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is VPTSBIGKGPXJJT-HYVNUMGLSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-14-10-17(14)22(29)26-7-3-4-16(12-26)18-11-19(27)24-21(23-18)15-5-8-25(9-6-15)20(28)13-30-2/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,24,27)/t14-,16+,17-/m1/s1.
What are the key properties of 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one?
2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 416.52 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyacetyl)piperidin-4-yl]-4-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136899488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).