3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene

C31H37NO3S — CID 145042515

IUPAC3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene
SMILESC=C(C)OCC.CCOc1ccc2c(c1)CCN1Cc3cc(OSc4ccc(C)cc4)ccc3CC21
InChIInChI=1S/C26H27NO2S.C5H10O/c1-3-28-22-8-11-25-20(14-22)12-13-27-17-21-15-23(7-6-19(21)16-26(25)27)29-30-24-9-4-18(2)5-10-24;1-4-6-5(2)3/h4-11,14-15,26H,3,12-13,16-17H2,1-2H3;2,4H2,1,3H3
InChIKeyQVDRAXMPNCMJBK-UHFFFAOYSA-N
MW503.71 g/mol
LogP7.69
Rot. Bonds7

About 3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene

3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene (PubChem CID 145042515) has the molecular formula C31H37NO3S and a molecular weight of 503.71 g/mol. Its IUPAC name is 3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene.

Molecular Properties

Compound Name3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene
PubChem CID145042515
Molecular FormulaC31H37NO3S
Molecular Weight503.71 g/mol
Exact Mass503.25
IUPAC Name3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene
SMILESC=C(C)OCC.CCOc1ccc2c(c1)CCN1Cc3cc(OSc4ccc(C)cc4)ccc3CC21
InChIInChI=1S/C26H27NO2S.C5H10O/c1-3-28-22-8-11-25-20(14-22)12-13-27-17-21-15-23(7-6-19(21)16-26(25)27)29-30-24-9-4-18(2)5-10-24;1-4-6-5(2)3/h4-11,14-15,26H,3,12-13,16-17H2,1-2H3;2,4H2,1,3H3
InChIKeyQVDRAXMPNCMJBK-UHFFFAOYSA-N
XLogP7.69
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042692
ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042636
ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042387
ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne
CID 145042558
(3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
CID 58033336
ethyl 17-methoxy-6-methyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
CID 10271702
6-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029133
11-(2,4-difluorophenyl)sulfanyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042349
5-ethoxy-2,3-dihydro-1H-inden-2-amine
CID 90944154
(8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride
CID 18636475
(13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 134155502
3-butyl-9-phenylmethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 90907704

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene?
The IUPAC name of 3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene (CID 145042515) is 3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene.
What is the SMILES notation for 3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene?
The canonical SMILES for 3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene is C=C(C)OCC.CCOc1ccc2c(c1)CCN1Cc3cc(OSc4ccc(C)cc4)ccc3CC21.
What is the InChIKey of 3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene?
The InChIKey is QVDRAXMPNCMJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2S.C5H10O/c1-3-28-22-8-11-25-20(14-22)12-13-27-17-21-15-23(7-6-19(21)16-26(25)27)29-30-24-9-4-18(2)5-10-24;1-4-6-5(2)3/h4-11,14-15,26H,3,12-13,16-17H2,1-2H3;2,4H2,1,3H3.
What are the key properties of 3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene?
3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene has a molecular weight of 503.71 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene is sourced from PubChem (CID 145042515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).