3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one

C33H37N3O3S — CID 154698595

IUPAC3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
SMILESCC1(C)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(-c5ccccc5)scc4c3=O)CC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H37N3O3S/c1-32(2)14-13-25(26(19-32)23-9-5-3-6-10-23)30(37)35-17-15-33(39,16-18-35)21-36-22-34-28-27(31(36)38)20-40-29(28)24-11-7-4-8-12-24/h3-12,20,22,25-26,39H,13-19,21H2,1-2H3/t25-,26+/m1/s1
InChIKeyRJNOIUCTMSIFOC-FTJBHMTQSA-N
MW555.74 g/mol
LogP6.09
Rot. Bonds5

About 3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one

3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one (PubChem CID 154698595) has the molecular formula C33H37N3O3S and a molecular weight of 555.74 g/mol. Its IUPAC name is 3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
PubChem CID154698595
Molecular FormulaC33H37N3O3S
Molecular Weight555.74 g/mol
Exact Mass555.26
IUPAC Name3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
SMILESCC1(C)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(-c5ccccc5)scc4c3=O)CC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H37N3O3S/c1-32(2)14-13-25(26(19-32)23-9-5-3-6-10-23)30(37)35-17-15-33(39,16-18-35)21-36-22-34-28-27(31(36)38)20-40-29(28)24-11-7-4-8-12-24/h3-12,20,22,25-26,39H,13-19,21H2,1-2H3/t25-,26+/m1/s1
InChIKeyRJNOIUCTMSIFOC-FTJBHMTQSA-N
XLogP6.09
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

(R)-7-Bromo-3-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 131750081
3-(1-(4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)ethyl)-6-propylthieno[2,3-d]pyrimidin-4(3H)-one
CID 145962970
US11807646, Example 144
CID 139375606
7-Ethynyl-3-((4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl)methyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 145980365
3-((4-Hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl)methyl)-7-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 145991193
(S)-7-Bromo-3-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 131750084
7-Cyclopropyl-3-((4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl)methyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 139414769
3-[[4-Hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylthieno[3,2-d]pyrimidin-4-one
CID 145984129
3-((4-Hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl)methyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 145989351
3-[[4-Hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 145992545
3-(3-methylbenzyl)-7-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 30849658
3-(2,4-dimethylbenzyl)-7-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 30849660

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one (CID 154698595) is 3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one is CC1(C)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(-c5ccccc5)scc4c3=O)CC2)[C@H](c2ccccc2)C1.
What is the InChIKey of 3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one?
The InChIKey is RJNOIUCTMSIFOC-FTJBHMTQSA-N. The full InChI is InChI=1S/C33H37N3O3S/c1-32(2)14-13-25(26(19-32)23-9-5-3-6-10-23)30(37)35-17-15-33(39,16-18-35)21-36-22-34-28-27(31(36)38)20-40-29(28)24-11-7-4-8-12-24/h3-12,20,22,25-26,39H,13-19,21H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of 3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one?
3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one has a molecular weight of 555.74 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1R,2R)-4,4-dimethyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 154698595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).