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

C25H33N3O2 — CID 110088169

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCCN1CCC(CNC(=O)C2(Cc3cccc(-c4cccnc4)c3)CCOCC2)C1
InChIInChI=1S/C25H33N3O2/c1-2-28-12-8-21(19-28)17-27-24(29)25(9-13-30-14-10-25)16-20-5-3-6-22(15-20)23-7-4-11-26-18-23/h3-7,11,15,18,21H,2,8-10,12-14,16-17,19H2,1H3,(H,27,29)
InChIKeySSJAJUCTPUDIMH-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.55
Rot. Bonds7

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

N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (PubChem CID 110088169) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
PubChem CID110088169
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCCN1CCC(CNC(=O)C2(Cc3cccc(-c4cccnc4)c3)CCOCC2)C1
InChIInChI=1S/C25H33N3O2/c1-2-28-12-8-21(19-28)17-27-24(29)25(9-13-30-14-10-25)16-20-5-3-6-22(15-20)23-7-4-11-26-18-23/h3-7,11,15,18,21H,2,8-10,12-14,16-17,19H2,1H3,(H,27,29)
InChIKeySSJAJUCTPUDIMH-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083112
N-(2-phenylethyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 129455017
4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 129454122
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 125011131
4-[[3-(3-methoxyphenyl)phenyl]methyl]-N-[(1-methylpiperidin-3-yl)methyl]oxane-4-carboxamide
CID 132779071
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124977494
N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 125010649
N-ethyl-1-(oxolane-2-carbonyl)-4-[(3-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083941
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083127
N-[(2R)-1-methoxypropan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124952155
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124958697
1-(cyclopentanecarbonyl)-N-ethyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232207

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (CID 110088169) is N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is CCN1CCC(CNC(=O)C2(Cc3cccc(-c4cccnc4)c3)CCOCC2)C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The InChIKey is SSJAJUCTPUDIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-2-28-12-8-21(19-28)17-27-24(29)25(9-13-30-14-10-25)16-20-5-3-6-22(15-20)23-7-4-11-26-18-23/h3-7,11,15,18,21H,2,8-10,12-14,16-17,19H2,1H3,(H,27,29).
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 110088169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).