8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C23H31N3O6 — CID 70949867

IUPAC8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESN#CCc1cc2c(c(C(=O)NC[C@@H]3CCN(CCC4OCCO4)CC3O)c1)OCCCO2
InChIInChI=1S/C23H31N3O6/c24-5-2-16-12-18(22-20(13-16)29-8-1-9-32-22)23(28)25-14-17-3-6-26(15-19(17)27)7-4-21-30-10-11-31-21/h12-13,17,19,21,27H,1-4,6-11,14-15H2,(H,25,28)/t17-,19?/m0/s1
InChIKeyDRNRJDYCPBLMCP-KKFHFHRHSA-N
MW445.52 g/mol
LogP1.09
Rot. Bonds7

About 8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 70949867) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is 8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound Name8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID70949867
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESN#CCc1cc2c(c(C(=O)NC[C@@H]3CCN(CCC4OCCO4)CC3O)c1)OCCCO2
InChIInChI=1S/C23H31N3O6/c24-5-2-16-12-18(22-20(13-16)29-8-1-9-32-22)23(28)25-14-17-3-6-26(15-19(17)27)7-4-21-30-10-11-31-21/h12-13,17,19,21,27H,1-4,6-11,14-15H2,(H,25,28)/t17-,19?/m0/s1
InChIKeyDRNRJDYCPBLMCP-KKFHFHRHSA-N
XLogP1.09
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide with MolForge

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Related Compounds

8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949452
8-amino-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 89128584
8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 11191663
N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949978
8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 11259687
ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate
CID 58951375
8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949981
7-chloro-N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 70950009
tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate
CID 70949939
7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 89128558
6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 71214547
6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 70949478

Frequently Asked Questions

What is the IUPAC name of 8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of 8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 70949867) is 8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for 8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for 8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is N#CCc1cc2c(c(C(=O)NC[C@@H]3CCN(CCC4OCCO4)CC3O)c1)OCCCO2.
What is the InChIKey of 8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is DRNRJDYCPBLMCP-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H31N3O6/c24-5-2-16-12-18(22-20(13-16)29-8-1-9-32-22)23(28)25-14-17-3-6-26(15-19(17)27)7-4-21-30-10-11-31-21/h12-13,17,19,21,27H,1-4,6-11,14-15H2,(H,25,28)/t17-,19?/m0/s1.
What are the key properties of 8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyanomethyl)-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 70949867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).