N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C22H35N3O4 — CID 70949459

IUPACN-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCNCCCCN1CC[C@@H](CNC(=O)c2ccc(C)c3c2OCCCO3)C(O)C1
InChIInChI=1S/C22H35N3O4/c1-16-6-7-18(21-20(16)28-12-5-13-29-21)22(27)24-14-17-8-11-25(15-19(17)26)10-4-3-9-23-2/h6-7,17,19,23,26H,3-5,8-15H2,1-2H3,(H,24,27)/t17-,19?/m0/s1
InChIKeyJGDXRCBSJJGPAN-KKFHFHRHSA-N
MW405.54 g/mol
LogP1.57
Rot. Bonds8

About N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 70949459) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound NameN-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID70949459
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC NameN-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCNCCCCN1CC[C@@H](CNC(=O)c2ccc(C)c3c2OCCCO3)C(O)C1
InChIInChI=1S/C22H35N3O4/c1-16-6-7-18(21-20(16)28-12-5-13-29-21)22(27)24-14-17-8-11-25(15-19(17)26)10-4-3-9-23-2/h6-7,17,19,23,26H,3-5,8-15H2,1-2H3,(H,24,27)/t17-,19?/m0/s1
InChIKeyJGDXRCBSJJGPAN-KKFHFHRHSA-N
XLogP1.57
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949518
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
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-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 11191663
8-amino-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 89128584
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
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
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 71053415
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-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 89128526

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 70949459) is N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is CNCCCCN1CC[C@@H](CNC(=O)c2ccc(C)c3c2OCCCO3)C(O)C1.
What is the InChIKey of N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is JGDXRCBSJJGPAN-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-16-6-7-18(21-20(16)28-12-5-13-29-21)22(27)24-14-17-8-11-25(15-19(17)26)10-4-3-9-23-2/h6-7,17,19,23,26H,3-5,8-15H2,1-2H3,(H,24,27)/t17-,19?/m0/s1.
What are the key properties of N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 70949459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).