8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C21H33N3O5 — CID 11191663

IUPAC8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCOCCCCN1CC[C@@H](CNC(=O)c2cc(N)cc3c2OCCCO3)[C@H](O)C1
InChIInChI=1S/C21H33N3O5/c1-27-8-3-2-6-24-7-5-15(18(25)14-24)13-23-21(26)17-11-16(22)12-19-20(17)29-10-4-9-28-19/h11-12,15,18,25H,2-10,13-14,22H2,1H3,(H,23,26)/t15-,18+/m0/s1
InChIKeyYHJUCOHVIHPUDJ-MAUKXSAKSA-N
MW407.51 g/mol
LogP1.27
Rot. Bonds8

About 8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 11191663) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is 8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound Name8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID11191663
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCOCCCCN1CC[C@@H](CNC(=O)c2cc(N)cc3c2OCCCO3)[C@H](O)C1
InChIInChI=1S/C21H33N3O5/c1-27-8-3-2-6-24-7-5-15(18(25)14-24)13-23-21(26)17-11-16(22)12-19-20(17)29-10-4-9-28-19/h11-12,15,18,25H,2-10,13-14,22H2,1H3,(H,23,26)/t15-,18+/m0/s1
InChIKeyYHJUCOHVIHPUDJ-MAUKXSAKSA-N
XLogP1.27
TPSA106.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-amino-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 89128584
N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949978
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
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
6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 147730035
N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 11546321
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
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
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
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-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 91438223

Frequently Asked Questions

What is the IUPAC name of 8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of 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) is 8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for 8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for 8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is COCCCCN1CC[C@@H](CNC(=O)c2cc(N)cc3c2OCCCO3)[C@H](O)C1.
What is the InChIKey of 8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is YHJUCOHVIHPUDJ-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-27-8-3-2-6-24-7-5-15(18(25)14-24)13-23-21(26)17-11-16(22)12-19-20(17)29-10-4-9-28-19/h11-12,15,18,25H,2-10,13-14,22H2,1H3,(H,23,26)/t15-,18+/m0/s1.
What are the key properties of 8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 11191663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).