N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

C21H28N4O4 — CID 24791255

IUPACN-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
SMILESCOCc1cc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1
InChIInChI=1S/C21H28N4O4/c1-24(13-17-10-18(14-28-2)23-22-17)21(27)16-7-8-20(26)25(12-16)11-15-5-4-6-19(9-15)29-3/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,22,23)
InChIKeyUBEIUTWJLMSEGN-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.96
Rot. Bonds8

About N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide (PubChem CID 24791255) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
PubChem CID24791255
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
SMILESCOCc1cc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1
InChIInChI=1S/C21H28N4O4/c1-24(13-17-10-18(14-28-2)23-22-17)21(27)16-7-8-20(26)25(12-16)11-15-5-4-6-19(9-15)29-3/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,22,23)
InChIKeyUBEIUTWJLMSEGN-UHFFFAOYSA-N
XLogP1.96
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide?
The IUPAC name of N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide (CID 24791255) is N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide?
The canonical SMILES for N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide is COCc1cc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1.
What is the InChIKey of N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide?
The InChIKey is UBEIUTWJLMSEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-24(13-17-10-18(14-28-2)23-22-17)21(27)16-7-8-20(26)25(12-16)11-15-5-4-6-19(9-15)29-3/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,22,23).
What are the key properties of N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide?
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 24791255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).