(13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one

C19H20N2O3 — CID 10829824

IUPAC(13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
SMILESCCc1cncc2c1C[C@@H]1c3cc(O)c(OC)cc3CCN1C2=O
InChIInChI=1S/C19H20N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h6,8-10,16,22H,3-5,7H2,1-2H3/t16-/m1/s1
InChIKeyHWGZUJCZEZZIBG-MRXNPFEDSA-N
MW324.38 g/mol
LogP2.65
Rot. Bonds2

About (13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one

(13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one (PubChem CID 10829824) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one.

Molecular Properties

Compound Name(13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
PubChem CID10829824
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
SMILESCCc1cncc2c1C[C@@H]1c3cc(O)c(OC)cc3CCN1C2=O
InChIInChI=1S/C19H20N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h6,8-10,16,22H,3-5,7H2,1-2H3/t16-/m1/s1
InChIKeyHWGZUJCZEZZIBG-MRXNPFEDSA-N
XLogP2.65
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,10-dihydroxy-3,9,11-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606418
(1R)-4,5-dimethoxy-15-methyl-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 1481776
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606417
(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 1152279
(8R,13aS)-3-methoxy-8-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 639024
(13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 70692656
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol
CID 78011274
(13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 118477563
(13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 134155502
(1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 7096446

Frequently Asked Questions

What is the IUPAC name of (13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one?
The IUPAC name of (13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one (CID 10829824) is (13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one.
What is the SMILES notation for (13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one?
The canonical SMILES for (13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one is CCc1cncc2c1C[C@@H]1c3cc(O)c(OC)cc3CCN1C2=O.
What is the InChIKey of (13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one?
The InChIKey is HWGZUJCZEZZIBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h6,8-10,16,22H,3-5,7H2,1-2H3/t16-/m1/s1.
What are the key properties of (13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one?
(13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one has a molecular weight of 324.38 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one is sourced from PubChem (CID 10829824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).