4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide

C25H36N4O2 — CID 95832336

IUPAC4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide
SMILESCc1ccnn1CCNC(=O)C1(Cc2cccc([C@H]3CCCN(C)C3)c2)CCOCC1
InChIInChI=1S/C25H36N4O2/c1-20-8-11-27-29(20)14-12-26-24(30)25(9-15-31-16-10-25)18-21-5-3-6-22(17-21)23-7-4-13-28(2)19-23/h3,5-6,8,11,17,23H,4,7,9-10,12-16,18-19H2,1-2H3,(H,26,30)/t23-/m0/s1
InChIKeyWAINUXBZYLSARP-QHCPKHFHSA-N
MW424.59 g/mol
LogP3.16
Rot. Bonds7

About 4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide

4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide (PubChem CID 95832336) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide
PubChem CID95832336
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide
SMILESCc1ccnn1CCNC(=O)C1(Cc2cccc([C@H]3CCCN(C)C3)c2)CCOCC1
InChIInChI=1S/C25H36N4O2/c1-20-8-11-27-29(20)14-12-26-24(30)25(9-15-31-16-10-25)18-21-5-3-6-22(17-21)23-7-4-13-28(2)19-23/h3,5-6,8,11,17,23H,4,7,9-10,12-16,18-19H2,1-2H3,(H,26,30)/t23-/m0/s1
InChIKeyWAINUXBZYLSARP-QHCPKHFHSA-N
XLogP3.16
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide
CID 95832338
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-[[3-(1-methylpiperidin-3-yl)phenyl]methyl]oxane-4-carboxamide
CID 110262256
4-[[3-(3-methoxyphenyl)phenyl]methyl]-N-[(1-methylpiperidin-3-yl)methyl]oxane-4-carboxamide
CID 132779071
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129455362
N-(2-morpholin-4-ylethyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110088142
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110075927
N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 125026020
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110088169
1-[[3-(1-methylpyrrolidin-3-yl)phenyl]methyl]cyclopropan-1-amine
CID 117333062
N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129455278
4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 129454122
(3R)-N-methyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-3-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
CID 95851003

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide (CID 95832336) is 4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide is Cc1ccnn1CCNC(=O)C1(Cc2cccc([C@H]3CCCN(C)C3)c2)CCOCC1.
What is the InChIKey of 4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide?
The InChIKey is WAINUXBZYLSARP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-20-8-11-27-29(20)14-12-26-24(30)25(9-15-31-16-10-25)18-21-5-3-6-22(17-21)23-7-4-13-28(2)19-23/h3,5-6,8,11,17,23H,4,7,9-10,12-16,18-19H2,1-2H3,(H,26,30)/t23-/m0/s1.
What are the key properties of 4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide?
4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 95832336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).