4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one

C26H32N4O3 — CID 136861024

IUPAC4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one
SMILESCc1ccc2oc(C(=O)N3CCC[C@@H](c4cc(=O)[nH]c(C5CCN(C)CC5)n4)C3)c(C)c2c1
InChIInChI=1S/C26H32N4O3/c1-16-6-7-22-20(13-16)17(2)24(33-22)26(32)30-10-4-5-19(15-30)21-14-23(31)28-25(27-21)18-8-11-29(3)12-9-18/h6-7,13-14,18-19H,4-5,8-12,15H2,1-3H3,(H,27,28,31)/t19-/m1/s1
InChIKeyBNFJNTSXNRAMJA-LJQANCHMSA-N
MW448.57 g/mol
LogP3.96
Rot. Bonds3

About 4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one

4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one (PubChem CID 136861024) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one
PubChem CID136861024
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one
SMILESCc1ccc2oc(C(=O)N3CCC[C@@H](c4cc(=O)[nH]c(C5CCN(C)CC5)n4)C3)c(C)c2c1
InChIInChI=1S/C26H32N4O3/c1-16-6-7-22-20(13-16)17(2)24(33-22)26(32)30-10-4-5-19(15-30)21-14-23(31)28-25(27-21)18-8-11-29(3)12-9-18/h6-7,13-14,18-19H,4-5,8-12,15H2,1-3H3,(H,27,28,31)/t19-/m1/s1
InChIKeyBNFJNTSXNRAMJA-LJQANCHMSA-N
XLogP3.96
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948203
(3,5-dimethyl-1-benzofuran-2-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947243
2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one
CID 136797247
ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 42242316
1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948205
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 124970480
8-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948304
4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136860261
2-methyl-4-[(3R)-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136804333
(1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74250417
4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136861424
4-[(3R)-1-butanoylpiperidin-3-yl]-2-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136892208

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one (CID 136861024) is 4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one is Cc1ccc2oc(C(=O)N3CCC[C@@H](c4cc(=O)[nH]c(C5CCN(C)CC5)n4)C3)c(C)c2c1.
What is the InChIKey of 4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one?
The InChIKey is BNFJNTSXNRAMJA-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-16-6-7-22-20(13-16)17(2)24(33-22)26(32)30-10-4-5-19(15-30)21-14-23(31)28-25(27-21)18-8-11-29(3)12-9-18/h6-7,13-14,18-19H,4-5,8-12,15H2,1-3H3,(H,27,28,31)/t19-/m1/s1.
What are the key properties of 4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one?
4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one has a molecular weight of 448.57 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136861024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).