4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one

C23H35N3O4S — CID 142184718

IUPAC4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one
SMILESCOc1cc2c(c(OC)c1)C1CCCC(N(C)SN3CC(C)OC(C)C3)C(=O)N1CC2
InChIInChI=1S/C23H35N3O4S/c1-15-13-25(14-16(2)30-15)31-24(3)20-8-6-7-19-22-17(9-10-26(19)23(20)27)11-18(28-4)12-21(22)29-5/h11-12,15-16,19-20H,6-10,13-14H2,1-5H3
InChIKeyDSHUWDXVAZGWSX-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.29
Rot. Bonds5

About 4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one

4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one (PubChem CID 142184718) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one
PubChem CID142184718
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one
SMILESCOc1cc2c(c(OC)c1)C1CCCC(N(C)SN3CC(C)OC(C)C3)C(=O)N1CC2
InChIInChI=1S/C23H35N3O4S/c1-15-13-25(14-16(2)30-15)31-24(3)20-8-6-7-19-22-17(9-10-26(19)23(20)27)11-18(28-4)12-21(22)29-5/h11-12,15-16,19-20H,6-10,13-14H2,1-5H3
InChIKeyDSHUWDXVAZGWSX-UHFFFAOYSA-N
XLogP3.29
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one with MolForge

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Related Compounds

N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide
CID 139080385
N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide
CID 10179188
1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 24860365
1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
CID 11612932
1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-[(1S,2R)-1-hydroxy-2-methylcyclohexyl]ethane-1,2-dione
CID 71663319
1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione
CID 11669966
17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one
CID 142184743
5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one
CID 142184570
(2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 129376938
(2R)-2-(2,4,6-trimethoxyphenyl)pyrrolidine-1-carbaldehyde
CID 164666012
4-(2,4-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 19682685
6,8-dimethoxy-1-[methoxy(methylsulfanyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 10912995

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one?
The IUPAC name of 4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one (CID 142184718) is 4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one.
What is the SMILES notation for 4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one?
The canonical SMILES for 4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one is COc1cc2c(c(OC)c1)C1CCCC(N(C)SN3CC(C)OC(C)C3)C(=O)N1CC2.
What is the InChIKey of 4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one?
The InChIKey is DSHUWDXVAZGWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-15-13-25(14-16(2)30-15)31-24(3)20-8-6-7-19-22-17(9-10-26(19)23(20)27)11-18(28-4)12-21(22)29-5/h11-12,15-16,19-20H,6-10,13-14H2,1-5H3.
What are the key properties of 4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one?
4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one has a molecular weight of 449.62 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one is sourced from PubChem (CID 142184718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).