(13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

C23H29NO4 — CID 10738745

IUPAC(13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCC[C@@H]1c2ccc(OC)c(OC)c2CN2CCc3cc(OC)c(OC)cc3[C@H]12
InChIInChI=1S/C23H29NO4/c1-6-15-16-7-8-19(25-2)23(28-5)18(16)13-24-10-9-14-11-20(26-3)21(27-4)12-17(14)22(15)24/h7-8,11-12,15,22H,6,9-10,13H2,1-5H3/t15-,22+/m1/s1
InChIKeyNWQDFXAAKTWEHH-QRQCRPRQSA-N
MW383.49 g/mol
LogP4.33
Rot. Bonds5

About (13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

(13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (PubChem CID 10738745) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

Compound Name(13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
PubChem CID10738745
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name(13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCC[C@@H]1c2ccc(OC)c(OC)c2CN2CCc3cc(OC)c(OC)cc3[C@H]12
InChIInChI=1S/C23H29NO4/c1-6-15-16-7-8-19(25-2)23(28-5)18(16)13-24-10-9-14-11-20(26-3)21(27-4)12-17(14)22(15)24/h7-8,11-12,15,22H,6,9-10,13H2,1-5H3/t15-,22+/m1/s1
InChIKeyNWQDFXAAKTWEHH-QRQCRPRQSA-N
XLogP4.33
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(13aR)-2,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
CID 16638059
2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731940
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855
(13aS)-2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 139343003
(13aS)-2-cyclopentyloxy-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride
CID 154940670
(2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
CID 58033327
16,17-dimethoxy-21-[2-(4-methoxyphenyl)ethyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 66842222
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
2,3,9,10-tetrakis(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731866
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
3,9-dimethoxy-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14011128
(13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol;(13aS)-2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;molecular iodine;trideuterio(iodo)methane
CID 159510449

Frequently Asked Questions

What is the IUPAC name of (13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The IUPAC name of (13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (CID 10738745) is (13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.
What is the SMILES notation for (13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The canonical SMILES for (13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is CC[C@@H]1c2ccc(OC)c(OC)c2CN2CCc3cc(OC)c(OC)cc3[C@H]12.
What is the InChIKey of (13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The InChIKey is NWQDFXAAKTWEHH-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H29NO4/c1-6-15-16-7-8-19(25-2)23(28-5)18(16)13-24-10-9-14-11-20(26-3)21(27-4)12-17(14)22(15)24/h7-8,11-12,15,22H,6,9-10,13H2,1-5H3/t15-,22+/m1/s1.
What are the key properties of (13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
(13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 383.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 10738745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).