6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C26H31N3O4S — CID 43817533

IUPAC6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOCCCNC(=S)N1CCc2cc(OC)c(OC)cc2C1c1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C26H31N3O4S/c1-16-7-5-8-18-13-20(25(30)28-23(16)18)24-19-15-22(33-4)21(32-3)14-17(19)9-11-29(24)26(34)27-10-6-12-31-2/h5,7-8,13-15,24H,6,9-12H2,1-4H3,(H,27,34)(H,28,30)
InChIKeySWCYHIWREPRJCZ-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.71
Rot. Bonds7

About 6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 43817533) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID43817533
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOCCCNC(=S)N1CCc2cc(OC)c(OC)cc2C1c1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C26H31N3O4S/c1-16-7-5-8-18-13-20(25(30)28-23(16)18)24-19-15-22(33-4)21(32-3)14-17(19)9-11-29(24)26(34)27-10-6-12-31-2/h5,7-8,13-15,24H,6,9-12H2,1-4H3,(H,27,34)(H,28,30)
InChIKeySWCYHIWREPRJCZ-UHFFFAOYSA-N
XLogP3.71
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-6,7-dimethoxy-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one
CID 51686941
3-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-8-methyl-1H-quinolin-2-one
CID 43817017
3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one
CID 51687019
(1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 51687063
3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one
CID 51686992
(1R)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 51687543
3-[(1R)-2-(furan-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one
CID 51686969
3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one
CID 43817104
(1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2579268
(1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 51687031
3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 51686907
3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 43817042

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of 6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 43817533) is 6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for 6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for 6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COCCCNC(=S)N1CCc2cc(OC)c(OC)cc2C1c1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of 6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is SWCYHIWREPRJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-16-7-5-8-18-13-20(25(30)28-23(16)18)24-19-15-22(33-4)21(32-3)14-17(19)9-11-29(24)26(34)27-10-6-12-31-2/h5,7-8,13-15,24H,6,9-12H2,1-4H3,(H,27,34)(H,28,30).
What are the key properties of 6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 481.62 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 43817533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).