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

C29H42N4O3 — CID 134218539

IUPAC6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3CN)cc2=O)C(C)(C)C1
InChIInChI=1S/C29H42N4O3/c1-21(15-22-9-5-4-6-10-22)27(35)32-14-13-29(36,28(2,3)18-32)19-33-20-31-25(16-26(33)34)24-12-8-7-11-23(24)17-30/h7-8,11-12,16,20-22,36H,4-6,9-10,13-15,17-19,30H2,1-3H3/t21-,29?/m1/s1
InChIKeyXELIOLHDKQYBOZ-QYWNIODHSA-N
MW494.68 g/mol
LogP3.97
Rot. Bonds7

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

6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 134218539) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is 6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID134218539
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC Name6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3CN)cc2=O)C(C)(C)C1
InChIInChI=1S/C29H42N4O3/c1-21(15-22-9-5-4-6-10-22)27(35)32-14-13-29(36,28(2,3)18-32)19-33-20-31-25(16-26(33)34)24-12-8-7-11-23(24)17-30/h7-8,11-12,16,20-22,36H,4-6,9-10,13-15,17-19,30H2,1-3H3/t21-,29?/m1/s1
InChIKeyXELIOLHDKQYBOZ-QYWNIODHSA-N
XLogP3.97
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one (CID 134218539) is 6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3CN)cc2=O)C(C)(C)C1.
What is the InChIKey of 6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is XELIOLHDKQYBOZ-QYWNIODHSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-21(15-22-9-5-4-6-10-22)27(35)32-14-13-29(36,28(2,3)18-32)19-33-20-31-25(16-26(33)34)24-12-8-7-11-23(24)17-30/h7-8,11-12,16,20-22,36H,4-6,9-10,13-15,17-19,30H2,1-3H3/t21-,29?/m1/s1.
What are the key properties of 6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one?
6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 494.68 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)phenyl]-3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 134218539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).