N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

C22H28N4O3 — CID 45187533

IUPACN-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCOc1cccc(CN2CC(C(=O)NCCc3nc(C)cc(C)n3)CCC2=O)c1
InChIInChI=1S/C22H28N4O3/c1-15-11-16(2)25-20(24-15)9-10-23-22(28)18-7-8-21(27)26(14-18)13-17-5-4-6-19(12-17)29-3/h4-6,11-12,18H,7-10,13-14H2,1-3H3,(H,23,28)
InChIKeyYRDKUINURMVQPC-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.20
Rot. Bonds7

About N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide (PubChem CID 45187533) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
PubChem CID45187533
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCOc1cccc(CN2CC(C(=O)NCCc3nc(C)cc(C)n3)CCC2=O)c1
InChIInChI=1S/C22H28N4O3/c1-15-11-16(2)25-20(24-15)9-10-23-22(28)18-7-8-21(27)26(14-18)13-17-5-4-6-19(12-17)29-3/h4-6,11-12,18H,7-10,13-14H2,1-3H3,(H,23,28)
InChIKeyYRDKUINURMVQPC-UHFFFAOYSA-N
XLogP2.20
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(3-methoxyphenyl)methyl]-N-[2-(5-methylfuran-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
CID 42515969
1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 24791595
(3R)-1-[(3-methoxyphenyl)methyl]-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
CID 136748664
(3R)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 97150495
5-(azepane-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 24790814
N-[2-(3-methoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183927
(3R)-1-[(4-chlorophenyl)methyl]-N-[3-(4-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide
CID 25385822
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
(3R)-N-(2-ethoxyethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 42463392
1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18074627
1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113184516
(3S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 25288091

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide (CID 45187533) is N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide is COc1cccc(CN2CC(C(=O)NCCc3nc(C)cc(C)n3)CCC2=O)c1.
What is the InChIKey of N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is YRDKUINURMVQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-11-16(2)25-20(24-15)9-10-23-22(28)18-7-8-21(27)26(14-18)13-17-5-4-6-19(12-17)29-3/h4-6,11-12,18H,7-10,13-14H2,1-3H3,(H,23,28).
What are the key properties of N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide?
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 45187533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).