methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate

C25H30N2O4 — CID 110082822

IUPACmethyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2(Cc3ccc(-c4ccncc4)cc3)CCOCC2)CC1
InChIInChI=1S/C25H30N2O4/c1-30-23(28)22-8-14-27(15-9-22)24(29)25(10-16-31-17-11-25)18-19-2-4-20(5-3-19)21-6-12-26-13-7-21/h2-7,12-13,22H,8-11,14-18H2,1H3
InChIKeyDEOXEXODQTXHNM-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.50
Rot. Bonds5

About methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate

methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate (PubChem CID 110082822) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate
PubChem CID110082822
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namemethyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2(Cc3ccc(-c4ccncc4)cc3)CCOCC2)CC1
InChIInChI=1S/C25H30N2O4/c1-30-23(28)22-8-14-27(15-9-22)24(29)25(10-16-31-17-11-25)18-19-2-4-20(5-3-19)21-6-12-26-13-7-21/h2-7,12-13,22H,8-11,14-18H2,1H3
InChIKeyDEOXEXODQTXHNM-UHFFFAOYSA-N
XLogP3.50
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 125026020
N-cyclohexyl-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110082796
[4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxan-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110082584
N-[[(2S)-oxolan-2-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 124951201
methyl 1-(4-thiophen-2-yloxane-4-carbonyl)piperidine-4-carboxylate
CID 7243501
N-[(4-fluorophenyl)methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110082812
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
CID 155986484
1-(cyclopropanecarbonyl)-N,N-dimethyl-4-[(4-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083669
N-[(3-fluorophenyl)methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129457932
4-[[3-(4-methoxyphenyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
CID 110075870
N-(2-hydroxypropyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110083079
(1-benzylcyclopropyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563003

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate (CID 110082822) is methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C2(Cc3ccc(-c4ccncc4)cc3)CCOCC2)CC1.
What is the InChIKey of methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is DEOXEXODQTXHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-23(28)22-8-14-27(15-9-22)24(29)25(10-16-31-17-11-25)18-19-2-4-20(5-3-19)21-6-12-26-13-7-21/h2-7,12-13,22H,8-11,14-18H2,1H3.
What are the key properties of methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate?
methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 110082822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).