3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C23H29N3O2S — CID 46955002

IUPAC3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(O)CCN(CC(C)c4ccccc4)CC3)c(=O)c2c1C
InChIInChI=1S/C23H29N3O2S/c1-16(19-7-5-4-6-8-19)13-25-11-9-23(28,10-12-25)14-26-15-24-21-20(22(26)27)17(2)18(3)29-21/h4-8,15-16,28H,9-14H2,1-3H3
InChIKeyLOLSJKOMTJJWEB-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.71
Rot. Bonds5

About 3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 46955002) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID46955002
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(O)CCN(CC(C)c4ccccc4)CC3)c(=O)c2c1C
InChIInChI=1S/C23H29N3O2S/c1-16(19-7-5-4-6-8-19)13-25-11-9-23(28,10-12-25)14-26-15-24-21-20(22(26)27)17(2)18(3)29-21/h4-8,15-16,28H,9-14H2,1-3H3
InChIKeyLOLSJKOMTJJWEB-UHFFFAOYSA-N
XLogP3.71
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 46955002) is 3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC3(O)CCN(CC(C)c4ccccc4)CC3)c(=O)c2c1C.
What is the InChIKey of 3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LOLSJKOMTJJWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-16(19-7-5-4-6-8-19)13-25-11-9-23(28,10-12-25)14-26-15-24-21-20(22(26)27)17(2)18(3)29-21/h4-8,15-16,28H,9-14H2,1-3H3.
What are the key properties of 3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 411.57 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46955002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).