(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane

C31H30NO3P — CID 145042526

IUPAC(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane
SMILESCOc1ccc2c(c1)CCN1Cc3cc(OC)c(OP(c4ccccc4)c4ccccc4)cc3CC21
InChIInChI=1S/C31H30NO3P/c1-33-25-13-14-28-22(17-25)15-16-32-21-24-20-30(34-2)31(19-23(24)18-29(28)32)35-36(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-14,17,19-20,29H,15-16,18,21H2,1-2H3
InChIKeyDSMUQLMIRKIXGZ-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.79
Rot. Bonds6

About (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane

(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane (PubChem CID 145042526) has the molecular formula C31H30NO3P and a molecular weight of 495.56 g/mol. Its IUPAC name is (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane.

Molecular Properties

Compound Name(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane
PubChem CID145042526
Molecular FormulaC31H30NO3P
Molecular Weight495.56 g/mol
Exact Mass495.20
IUPAC Name(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane
SMILESCOc1ccc2c(c1)CCN1Cc3cc(OC)c(OP(c4ccccc4)c4ccccc4)cc3CC21
InChIInChI=1S/C31H30NO3P/c1-33-25-13-14-28-22(17-25)15-16-32-21-24-20-30(34-2)31(19-23(24)18-29(28)32)35-36(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-14,17,19-20,29H,15-16,18,21H2,1-2H3
InChIKeyDSMUQLMIRKIXGZ-UHFFFAOYSA-N
XLogP5.79
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane
CID 145042384
(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
11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042418
11-(2,4-difluorophenyl)sulfanyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042349
(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 118477573
(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
CID 129027030
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 67568151
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) ethanesulfonate
CID 145042706
(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate
CID 145042655
(8S,13aS)-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol
CID 118001163
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
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate
CID 145042667

Frequently Asked Questions

What is the IUPAC name of (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane?
The IUPAC name of (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane (CID 145042526) is (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane.
What is the SMILES notation for (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane?
The canonical SMILES for (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane is COc1ccc2c(c1)CCN1Cc3cc(OC)c(OP(c4ccccc4)c4ccccc4)cc3CC21.
What is the InChIKey of (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane?
The InChIKey is DSMUQLMIRKIXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NO3P/c1-33-25-13-14-28-22(17-25)15-16-32-21-24-20-30(34-2)31(19-23(24)18-29(28)32)35-36(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-14,17,19-20,29H,15-16,18,21H2,1-2H3.
What are the key properties of (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane?
(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane has a molecular weight of 495.56 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane is sourced from PubChem (CID 145042526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).