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

C27H33N3O4S — CID 51687063

IUPAC(1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCOCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C27H33N3O4S/c1-5-34-12-6-10-28-27(35)30-11-9-18-15-23(32-3)24(33-4)16-20(18)25(30)21-14-19-13-17(2)7-8-22(19)29-26(21)31/h7-8,13-16,25H,5-6,9-12H2,1-4H3,(H,28,35)(H,29,31)/t25-/m0/s1
InChIKeyIMWUHEBXADTGOV-VWLOTQADSA-N
MW495.65 g/mol
LogP4.10
Rot. Bonds8

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

(1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 51687063) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is (1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID51687063
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name(1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCOCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C27H33N3O4S/c1-5-34-12-6-10-28-27(35)30-11-9-18-15-23(32-3)24(33-4)16-20(18)25(30)21-14-19-13-17(2)7-8-22(19)29-26(21)31/h7-8,13-16,25H,5-6,9-12H2,1-4H3,(H,28,35)(H,29,31)/t25-/m0/s1
InChIKeyIMWUHEBXADTGOV-VWLOTQADSA-N
XLogP4.10
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.10
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

(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
6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 43817533
3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687023
3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687504
3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 51686907
3-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-ethoxy-1H-quinolin-2-one
CID 51686902
3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 43817042
3-[(1S)-2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-ethyl-1H-quinolin-2-one
CID 51686998
3-(6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)-7-methoxy-1H-quinolin-2-one
CID 43817036
3-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687943
(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-[2-(furan-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 24761913

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (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) is (1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CCOCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of (1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is IMWUHEBXADTGOV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-5-34-12-6-10-28-27(35)30-11-9-18-15-23(32-3)24(33-4)16-20(18)25(30)21-14-19-13-17(2)7-8-22(19)29-26(21)31/h7-8,13-16,25H,5-6,9-12H2,1-4H3,(H,28,35)(H,29,31)/t25-/m0/s1.
What are the key properties of (1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 495.65 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 51687063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).