methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate

C26H36N2O5S — CID 138600407

IUPACmethyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate
SMILESCCC1CCc2cc(OCCCCCCNSC)c(OC)cc2-c2cc(=O)c(C(=O)OC)cn21
InChIInChI=1S/C26H36N2O5S/c1-5-19-11-10-18-14-25(33-13-9-7-6-8-12-27-34-4)24(31-2)15-20(18)22-16-23(29)21(17-28(19)22)26(30)32-3/h14-17,19,27H,5-13H2,1-4H3
InChIKeyCCGKCWVYZNTQQF-UHFFFAOYSA-N
MW488.65 g/mol
LogP5.01
Rot. Bonds12

About methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate

methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate (PubChem CID 138600407) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate
PubChem CID138600407
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Namemethyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate
SMILESCCC1CCc2cc(OCCCCCCNSC)c(OC)cc2-c2cc(=O)c(C(=O)OC)cn21
InChIInChI=1S/C26H36N2O5S/c1-5-19-11-10-18-14-25(33-13-9-7-6-8-12-27-34-4)24(31-2)15-20(18)22-16-23(29)21(17-28(19)22)26(30)32-3/h14-17,19,27H,5-13H2,1-4H3
InChIKeyCCGKCWVYZNTQQF-UHFFFAOYSA-N
XLogP5.01
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-ethyl-10-hydroxy-11-methoxy-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate
CID 138600398
ethyl 9-(5-acetamidopentoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118252044
ethyl 9-(cyclopropylmethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118251972
ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134425751
ethyl 6-ethyl-9-hydroxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118251974
6-ethyl-3-(hydroxymethyl)-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 118514440
(6R)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;dihydrochloride
CID 161258201
9-(5-acetamidopentoxy)-6-tert-butyl-10-methoxy-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285521
ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 162152298
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
6-tert-butyl-9-heptoxy-10-methoxy-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 134425532
ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 126538009

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate?
The IUPAC name of methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate (CID 138600407) is methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate.
What is the SMILES notation for methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate?
The canonical SMILES for methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate is CCC1CCc2cc(OCCCCCCNSC)c(OC)cc2-c2cc(=O)c(C(=O)OC)cn21.
What is the InChIKey of methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate?
The InChIKey is CCGKCWVYZNTQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-5-19-11-10-18-14-25(33-13-9-7-6-8-12-27-34-4)24(31-2)15-20(18)22-16-23(29)21(17-28(19)22)26(30)32-3/h14-17,19,27H,5-13H2,1-4H3.
What are the key properties of methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate?
methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate has a molecular weight of 488.65 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-11-methoxy-10-[6-(methylsulfanylamino)hexoxy]-2-oxo-7,8-dihydro-6H-pyrido[2,1-a][2]benzazepine-3-carboxylate is sourced from PubChem (CID 138600407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).