[1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane

C27H40N2O3S — CID 143108619

IUPAC[1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane
SMILESCCCCN1C2=C(C=CC1CC)CC1(COC)CN(S(O)(O)c3ccc(C)cc3)CCC1=C2
InChIInChI=1S/C27H40N2O3S/c1-5-7-15-29-24(6-2)11-10-22-18-27(20-32-4)19-28(16-14-23(27)17-26(22)29)33(30,31)25-12-8-21(3)9-13-25/h8-13,17,24,30-31H,5-7,14-16,18-20H2,1-4H3
InChIKeyHLUZTLWLAYSKOP-UHFFFAOYSA-N
MW472.70 g/mol
LogP6.39
Rot. Bonds8

About [1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane

[1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane (PubChem CID 143108619) has the molecular formula C27H40N2O3S and a molecular weight of 472.70 g/mol. Its IUPAC name is [1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane.

Molecular Properties

Compound Name[1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane
PubChem CID143108619
Molecular FormulaC27H40N2O3S
Molecular Weight472.70 g/mol
Exact Mass472.28
IUPAC Name[1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane
SMILESCCCCN1C2=C(C=CC1CC)CC1(COC)CN(S(O)(O)c3ccc(C)cc3)CCC1=C2
InChIInChI=1S/C27H40N2O3S/c1-5-7-15-29-24(6-2)11-10-22-18-27(20-32-4)19-28(16-14-23(27)17-26(22)29)33(30,31)25-12-8-21(3)9-13-25/h8-13,17,24,30-31H,5-7,14-16,18-20H2,1-4H3
InChIKeyHLUZTLWLAYSKOP-UHFFFAOYSA-N
XLogP6.39
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane with MolForge

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Related Compounds

(4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 58333306
1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
CID 173078348
1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol
CID 123159531
(2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane
CID 58347004
(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 71715251
1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid
CID 173234464
1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
CID 174906160
1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 66779864
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 66780225
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610

Frequently Asked Questions

What is the IUPAC name of [1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane?
The IUPAC name of [1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane (CID 143108619) is [1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane.
What is the SMILES notation for [1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane?
The canonical SMILES for [1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane is CCCCN1C2=C(C=CC1CC)CC1(COC)CN(S(O)(O)c3ccc(C)cc3)CCC1=C2.
What is the InChIKey of [1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane?
The InChIKey is HLUZTLWLAYSKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3S/c1-5-7-15-29-24(6-2)11-10-22-18-27(20-32-4)19-28(16-14-23(27)17-26(22)29)33(30,31)25-12-8-21(3)9-13-25/h8-13,17,24,30-31H,5-7,14-16,18-20H2,1-4H3.
What are the key properties of [1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane?
[1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane has a molecular weight of 472.70 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane is sourced from PubChem (CID 143108619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).