3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one

C29H32N4O3S — CID 155434051

IUPAC3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C(C1CCCCC1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccsc3)c2=O)CC1
InChIInChI=1S/C29H32N4O3S/c34-27(24-9-5-4-8-23(24)21-6-2-1-3-7-21)31-15-12-29(36,13-16-31)19-32-20-30-26-25(28(32)35)10-14-33(26)22-11-17-37-18-22/h1-3,6-7,10-11,14,17-18,20,23-24,36H,4-5,8-9,12-13,15-16,19H2
InChIKeyMYLXTWQDSADAAF-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.58
Rot. Bonds5

About 3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 155434051) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID155434051
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C(C1CCCCC1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccsc3)c2=O)CC1
InChIInChI=1S/C29H32N4O3S/c34-27(24-9-5-4-8-23(24)21-6-2-1-3-7-21)31-15-12-29(36,13-16-31)19-32-20-30-26-25(28(32)35)10-14-33(26)22-11-17-37-18-22/h1-3,6-7,10-11,14,17-18,20,23-24,36H,4-5,8-9,12-13,15-16,19H2
InChIKeyMYLXTWQDSADAAF-UHFFFAOYSA-N
XLogP4.58
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one (CID 155434051) is 3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one is O=C(C1CCCCC1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccsc3)c2=O)CC1.
What is the InChIKey of 3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is MYLXTWQDSADAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c34-27(24-9-5-4-8-23(24)21-6-2-1-3-7-21)31-15-12-29(36,13-16-31)19-32-20-30-26-25(28(32)35)10-14-33(26)22-11-17-37-18-22/h1-3,6-7,10-11,14,17-18,20,23-24,36H,4-5,8-9,12-13,15-16,19H2.
What are the key properties of 3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 516.67 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155434051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).