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

C26H35N3O2 — CID 124977494

IUPACN-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCCN1CCCC[C@@H]1CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1
InChIInChI=1S/C26H35N3O2/c1-2-29-15-4-3-7-24(29)20-28-25(30)26(12-16-31-17-13-26)18-21-8-10-22(11-9-21)23-6-5-14-27-19-23/h5-6,8-11,14,19,24H,2-4,7,12-13,15-18,20H2,1H3,(H,28,30)/t24-/m1/s1
InChIKeyLMPIVYJNOLCSAQ-XMMPIXPASA-N
MW421.59 g/mol
LogP4.08
Rot. Bonds7

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

N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (PubChem CID 124977494) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
PubChem CID124977494
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCCN1CCCC[C@@H]1CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1
InChIInChI=1S/C26H35N3O2/c1-2-29-15-4-3-7-24(29)20-28-25(30)26(12-16-31-17-13-26)18-21-8-10-22(11-9-21)23-6-5-14-27-19-23/h5-6,8-11,14,19,24H,2-4,7,12-13,15-18,20H2,1H3,(H,28,30)/t24-/m1/s1
InChIKeyLMPIVYJNOLCSAQ-XMMPIXPASA-N
XLogP4.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (CID 124977494) is N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is CCN1CCCC[C@@H]1CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1.
What is the InChIKey of N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The InChIKey is LMPIVYJNOLCSAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H35N3O2/c1-2-29-15-4-3-7-24(29)20-28-25(30)26(12-16-31-17-13-26)18-21-8-10-22(11-9-21)23-6-5-14-27-19-23/h5-6,8-11,14,19,24H,2-4,7,12-13,15-18,20H2,1H3,(H,28,30)/t24-/m1/s1.
What are the key properties of N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 124977494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).