N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide

C25H33N3O2 — CID 125011131

IUPACN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCCN1CCC[C@@H]1CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1
InChIInChI=1S/C25H33N3O2/c1-2-28-14-4-6-23(28)19-27-24(29)25(11-15-30-16-12-25)17-20-7-9-21(10-8-20)22-5-3-13-26-18-22/h3,5,7-10,13,18,23H,2,4,6,11-12,14-17,19H2,1H3,(H,27,29)/t23-/m1/s1
InChIKeyVOAQNJKSPWEANG-HSZRJFAPSA-N
MW407.56 g/mol
LogP3.69
Rot. Bonds7

About N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (PubChem CID 125011131) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
PubChem CID125011131
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCCN1CCC[C@@H]1CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1
InChIInChI=1S/C25H33N3O2/c1-2-28-14-4-6-23(28)19-27-24(29)25(11-15-30-16-12-25)17-20-7-9-21(10-8-20)22-5-3-13-26-18-22/h3,5,7-10,13,18,23H,2,4,6,11-12,14-17,19H2,1H3,(H,27,29)/t23-/m1/s1
InChIKeyVOAQNJKSPWEANG-HSZRJFAPSA-N
XLogP3.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124977494
N-(oxolan-2-ylmethyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082846
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110088169
N-(1-methylcyclobutyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082879
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129456443
N-(1-hydroxypropan-2-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082863
(3S)-1-(cyclobutanecarbonyl)-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592235
(3S)-1-(cyclohexanecarbonyl)-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92591906
1-(2-cyclopentylacetyl)-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231361
N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 125026020
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082869
N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083112

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (CID 125011131) is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is CCN1CCC[C@@H]1CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1.
What is the InChIKey of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The InChIKey is VOAQNJKSPWEANG-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-2-28-14-4-6-23(28)19-27-24(29)25(11-15-30-16-12-25)17-20-7-9-21(10-8-20)22-5-3-13-26-18-22/h3,5,7-10,13,18,23H,2,4,6,11-12,14-17,19H2,1H3,(H,27,29)/t23-/m1/s1.
What are the key properties of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 125011131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).