2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C22H25NO6 — CID 72816815

IUPAC2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(c(OC)c1OC)CCN1C(=O)c3c(ccc(OC)c3OC)CC21
InChIInChI=1S/C22H25NO6/c1-25-16-7-6-12-10-15-14-11-17(26-2)21(29-5)19(27-3)13(14)8-9-23(15)22(24)18(12)20(16)28-4/h6-7,11,15H,8-10H2,1-5H3
InChIKeyBDKSVKIXBUPEFA-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.03
Rot. Bonds5

About 2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 72816815) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID72816815
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(c(OC)c1OC)CCN1C(=O)c3c(ccc(OC)c3OC)CC21
InChIInChI=1S/C22H25NO6/c1-25-16-7-6-12-10-15-14-11-17(26-2)21(29-5)19(27-3)13(14)8-9-23(15)22(24)18(12)20(16)28-4/h6-7,11,15H,8-10H2,1-5H3
InChIKeyBDKSVKIXBUPEFA-UHFFFAOYSA-N
XLogP3.03
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one with MolForge

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Related Compounds

11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606417
6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one
CID 68967237
2,10-dihydroxy-3,9,11-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606418
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
2-(2,3-dihydro-1H-inden-1-yl)-6,7-dimethoxy-3H-isoindol-1-one
CID 68963485
methyl 1,2,10,11-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 11825504
3-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342225
2-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)-6,7-dimethoxy-3H-isoindol-1-one
CID 24773797
(1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate
CID 74039794
(11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one
CID 130387349
6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride
CID 141227286
(11bS)-9,10-dimethoxy-4-methyl-1,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 933599

Frequently Asked Questions

What is the IUPAC name of 2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of 2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 72816815) is 2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for 2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for 2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is COc1cc2c(c(OC)c1OC)CCN1C(=O)c3c(ccc(OC)c3OC)CC21.
What is the InChIKey of 2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is BDKSVKIXBUPEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-25-16-7-6-12-10-15-14-11-17(26-2)21(29-5)19(27-3)13(14)8-9-23(15)22(24)18(12)20(16)28-4/h6-7,11,15H,8-10H2,1-5H3.
What are the key properties of 2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 399.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,9,10-pentamethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 72816815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).