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

C24H31N3O2 — CID 125026020

IUPACN-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
SMILESCN1CC[C@@H](CNC(=O)C2(Cc3ccc(-c4ccncc4)cc3)CCOCC2)C1
InChIInChI=1S/C24H31N3O2/c1-27-13-8-20(18-27)17-26-23(28)24(9-14-29-15-10-24)16-19-2-4-21(5-3-19)22-6-11-25-12-7-22/h2-7,11-12,20H,8-10,13-18H2,1H3,(H,26,28)/t20-/m0/s1
InChIKeyZQOYSTBUOWPANE-FQEVSTJZSA-N
MW393.53 g/mol
LogP3.16
Rot. Bonds6

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

N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide (PubChem CID 125026020) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
PubChem CID125026020
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
SMILESCN1CC[C@@H](CNC(=O)C2(Cc3ccc(-c4ccncc4)cc3)CCOCC2)C1
InChIInChI=1S/C24H31N3O2/c1-27-13-8-20(18-27)17-26-23(28)24(9-14-29-15-10-24)16-19-2-4-21(5-3-19)22-6-11-25-12-7-22/h2-7,11-12,20H,8-10,13-18H2,1H3,(H,26,28)/t20-/m0/s1
InChIKeyZQOYSTBUOWPANE-FQEVSTJZSA-N
XLogP3.16
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide with MolForge

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 124951201
N-[(4-fluorophenyl)methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110082812
N-cyclohexyl-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110082796
methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate
CID 110082822
N-[(3-fluorophenyl)methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129457932
4-[[3-(3-methoxyphenyl)phenyl]methyl]-N-[(1-methylpiperidin-3-yl)methyl]oxane-4-carboxamide
CID 132779071
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110088169
(3R)-1-(cyclopropylmethyl)-N-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592512
N-(2-morpholin-4-ylethyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110088142
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 125011131
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

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide (CID 125026020) is N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide is CN1CC[C@@H](CNC(=O)C2(Cc3ccc(-c4ccncc4)cc3)CCOCC2)C1.
What is the InChIKey of N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide?
The InChIKey is ZQOYSTBUOWPANE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-27-13-8-20(18-27)17-26-23(28)24(9-14-29-15-10-24)16-19-2-4-21(5-3-19)22-6-11-25-12-7-22/h2-7,11-12,20H,8-10,13-18H2,1H3,(H,26,28)/t20-/m0/s1.
What are the key properties of N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide?
N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 125026020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).