11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

C24H23NO3S — CID 145042418

IUPAC11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCOc1ccc2c(c1)CCN1Cc3ccc(S(=O)(=O)c4ccccc4)cc3CC21
InChIInChI=1S/C24H23NO3S/c1-28-20-8-10-23-17(13-20)11-12-25-16-18-7-9-22(14-19(18)15-24(23)25)29(26,27)21-5-3-2-4-6-21/h2-10,13-14,24H,11-12,15-16H2,1H3
InChIKeyPZBRZNYQHZBLCQ-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.18
Rot. Bonds3

About 11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (PubChem CID 145042418) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

Compound Name11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
PubChem CID145042418
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCOc1ccc2c(c1)CCN1Cc3ccc(S(=O)(=O)c4ccccc4)cc3CC21
InChIInChI=1S/C24H23NO3S/c1-28-20-8-10-23-17(13-20)11-12-25-16-18-7-9-22(14-19(18)15-24(23)25)29(26,27)21-5-3-2-4-6-21/h2-10,13-14,24H,11-12,15-16H2,1H3
InChIKeyPZBRZNYQHZBLCQ-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline with MolForge

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Related Compounds

(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane
CID 145042526
(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane
CID 145042384
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 67568151
(3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
CID 58033336
(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban
CID 11012165
(13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 158268296
ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne
CID 145042558
(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate
CID 145042655
ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042636
(10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
CID 58033304
11-(2,4-difluorophenyl)sulfanyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042349
10-(benzenesulfonyl)-6,19-dimethoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978706

Frequently Asked Questions

What is the IUPAC name of 11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The IUPAC name of 11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (CID 145042418) is 11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.
What is the SMILES notation for 11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The canonical SMILES for 11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is COc1ccc2c(c1)CCN1Cc3ccc(S(=O)(=O)c4ccccc4)cc3CC21.
What is the InChIKey of 11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The InChIKey is PZBRZNYQHZBLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-28-20-8-10-23-17(13-20)11-12-25-16-18-7-9-22(14-19(18)15-24(23)25)29(26,27)21-5-3-2-4-6-21/h2-10,13-14,24H,11-12,15-16H2,1H3.
What are the key properties of 11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 405.52 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 145042418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).