(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate

C27H33NO5 — CID 164619697

IUPAC(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate
SMILESCOc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC(=O)C4CCCCC4)c3CN1CC2
InChIInChI=1S/C27H33NO5/c1-30-23-10-9-18-13-22-20-15-25(32-3)24(31-2)14-19(20)11-12-28(22)16-21(18)26(23)33-27(29)17-7-5-4-6-8-17/h9-10,14-15,17,22H,4-8,11-13,16H2,1-3H3
InChIKeyLVMZRZSFUOMGRQ-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.85
Rot. Bonds5

About (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate

(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate (PubChem CID 164619697) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate
PubChem CID164619697
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate
SMILESCOc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC(=O)C4CCCCC4)c3CN1CC2
InChIInChI=1S/C27H33NO5/c1-30-23-10-9-18-13-22-20-15-25(32-3)24(31-2)14-19(20)11-12-28(22)16-21(18)26(23)33-27(29)17-7-5-4-6-8-17/h9-10,14-15,17,22H,4-8,11-13,16H2,1-3H3
InChIKeyLVMZRZSFUOMGRQ-UHFFFAOYSA-N
XLogP4.85
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate
CID 164619337
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
2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731940
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
[2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate
CID 68953622
2,3,9,10-tetrakis(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731866
(2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate
CID 45117763
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate
CID 164617470
(10-hydroxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl)oxy methyl carbonate
CID 143896073

Frequently Asked Questions

What is the IUPAC name of (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate?
The IUPAC name of (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate (CID 164619697) is (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate.
What is the SMILES notation for (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate?
The canonical SMILES for (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate is COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC(=O)C4CCCCC4)c3CN1CC2.
What is the InChIKey of (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate?
The InChIKey is LVMZRZSFUOMGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-30-23-10-9-18-13-22-20-15-25(32-3)24(31-2)14-19(20)11-12-28(22)16-21(18)26(23)33-27(29)17-7-5-4-6-8-17/h9-10,14-15,17,22H,4-8,11-13,16H2,1-3H3.
What are the key properties of (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate?
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate has a molecular weight of 451.56 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate is sourced from PubChem (CID 164619697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).