N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide

C21H21N3O4 — CID 154564329

IUPACN-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1ccccc1CN1CC[C@H](O)[C@H](NC(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H21N3O4/c22-10-15-3-1-2-4-16(15)11-24-8-7-18(25)17(12-24)23-21(26)14-5-6-19-20(9-14)28-13-27-19/h1-6,9,17-18,25H,7-8,11-13H2,(H,23,26)/t17-,18+/m1/s1
InChIKeyFEZNVFFSLMTPAO-MSOLQXFVSA-N
MW379.42 g/mol
LogP1.65
Rot. Bonds4

About N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 154564329) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID154564329
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1ccccc1CN1CC[C@H](O)[C@H](NC(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H21N3O4/c22-10-15-3-1-2-4-16(15)11-24-8-7-18(25)17(12-24)23-21(26)14-5-6-19-20(9-14)28-13-27-19/h1-6,9,17-18,25H,7-8,11-13H2,(H,23,26)/t17-,18+/m1/s1
InChIKeyFEZNVFFSLMTPAO-MSOLQXFVSA-N
XLogP1.65
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 110202444
N-[1-[[(3S)-1-benzyl-3-hydroxyazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 54098482
2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 55136618
2-(1,3-benzodioxol-5-yl)-N-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl]acetamide
CID 166621989
N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 163125745
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide
CID 154567269
2-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 56810172
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348
N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953
2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid
CID 113083315
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 154564329) is N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide is N#Cc1ccccc1CN1CC[C@H](O)[C@H](NC(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FEZNVFFSLMTPAO-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H21N3O4/c22-10-15-3-1-2-4-16(15)11-24-8-7-18(25)17(12-24)23-21(26)14-5-6-19-20(9-14)28-13-27-19/h1-6,9,17-18,25H,7-8,11-13H2,(H,23,26)/t17-,18+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-hydroxypiperidin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 154564329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).