6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C18H26ClN3O5 — CID 89128526

IUPAC6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESNc1cc(C(=O)NC[C@@H]2CCN(CCCO)CC2O)c2c(c1Cl)OCCO2
InChIInChI=1S/C18H26ClN3O5/c19-15-13(20)8-12(16-17(15)27-7-6-26-16)18(25)21-9-11-2-4-22(3-1-5-23)10-14(11)24/h8,11,14,23-24H,1-7,9-10,20H2,(H,21,25)/t11-,14?/m0/s1
InChIKeySFAZEAXLCORXGC-ZSOXZCCMSA-N
MW399.88 g/mol
LogP0.49
Rot. Bonds6

About 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide

6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 89128526) has the molecular formula C18H26ClN3O5 and a molecular weight of 399.88 g/mol. Its IUPAC name is 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound Name6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID89128526
Molecular FormulaC18H26ClN3O5
Molecular Weight399.88 g/mol
Exact Mass399.16
IUPAC Name6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESNc1cc(C(=O)NC[C@@H]2CCN(CCCO)CC2O)c2c(c1Cl)OCCO2
InChIInChI=1S/C18H26ClN3O5/c19-15-13(20)8-12(16-17(15)27-7-6-26-16)18(25)21-9-11-2-4-22(3-1-5-23)10-14(11)24/h8,11,14,23-24H,1-7,9-10,20H2,(H,21,25)/t11-,14?/m0/s1
InChIKeySFAZEAXLCORXGC-ZSOXZCCMSA-N
XLogP0.49
TPSA117.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 89128490
8-amino-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 89128584
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
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
7-chloro-N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 70950009
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
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
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
N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949518
5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949908

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 89128526) is 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is Nc1cc(C(=O)NC[C@@H]2CCN(CCCO)CC2O)c2c(c1Cl)OCCO2.
What is the InChIKey of 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is SFAZEAXLCORXGC-ZSOXZCCMSA-N. The full InChI is InChI=1S/C18H26ClN3O5/c19-15-13(20)8-12(16-17(15)27-7-6-26-16)18(25)21-9-11-2-4-22(3-1-5-23)10-14(11)24/h8,11,14,23-24H,1-7,9-10,20H2,(H,21,25)/t11-,14?/m0/s1.
What are the key properties of 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 89128526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).