3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one

C29H41N3O4 — CID 139346948

IUPAC3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cccc(CO)c3)cc2=O)C(C)(C)C1
InChIInChI=1S/C29H41N3O4/c1-21(14-22-8-5-4-6-9-22)27(35)31-13-12-29(36,28(2,3)18-31)19-32-20-30-25(16-26(32)34)24-11-7-10-23(15-24)17-33/h7,10-11,15-16,20-22,33,36H,4-6,8-9,12-14,17-19H2,1-3H3/t21-,29?/m1/s1
InChIKeyKGNCMNCYABXHAQ-QYWNIODHSA-N
MW495.66 g/mol
LogP4.00
Rot. Bonds7

About 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one

3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one (PubChem CID 139346948) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one
PubChem CID139346948
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cccc(CO)c3)cc2=O)C(C)(C)C1
InChIInChI=1S/C29H41N3O4/c1-21(14-22-8-5-4-6-9-22)27(35)31-13-12-29(36,28(2,3)18-31)19-32-20-30-25(16-26(32)34)24-11-7-10-23(15-24)17-33/h7,10-11,15-16,20-22,33,36H,4-6,8-9,12-14,17-19H2,1-3H3/t21-,29?/m1/s1
InChIKeyKGNCMNCYABXHAQ-QYWNIODHSA-N
XLogP4.00
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one (CID 139346948) is 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cccc(CO)c3)cc2=O)C(C)(C)C1.
What is the InChIKey of 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one?
The InChIKey is KGNCMNCYABXHAQ-QYWNIODHSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-21(14-22-8-5-4-6-9-22)27(35)31-13-12-29(36,28(2,3)18-31)19-32-20-30-25(16-26(32)34)24-11-7-10-23(15-24)17-33/h7,10-11,15-16,20-22,33,36H,4-6,8-9,12-14,17-19H2,1-3H3/t21-,29?/m1/s1.
What are the key properties of 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one?
3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one has a molecular weight of 495.66 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-[3-(hydroxymethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 139346948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).