(9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate

C23H22N2O4 — CID 147345973

IUPAC(9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate
SMILESCOc1ccc2c3c1OC1C(OC(=O)c4cccnc4)=CCC4C(C2)NCCC314
InChIInChI=1S/C23H22N2O4/c1-27-17-6-4-13-11-16-15-5-7-18(28-22(26)14-3-2-9-24-12-14)21-23(15,8-10-25-16)19(13)20(17)29-21/h2-4,6-7,9,12,15-16,21,25H,5,8,10-11H2,1H3
InChIKeyDELBSIFEJQLOCQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.77
Rot. Bonds3

About (9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate

(9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate (PubChem CID 147345973) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate
PubChem CID147345973
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate
SMILESCOc1ccc2c3c1OC1C(OC(=O)c4cccnc4)=CCC4C(C2)NCCC314
InChIInChI=1S/C23H22N2O4/c1-27-17-6-4-13-11-16-15-5-7-18(28-22(26)14-3-2-9-24-12-14)21-23(15,8-10-25-16)19(13)20(17)29-21/h2-4,6-7,9,12,15-16,21,25H,5,8,10-11H2,1H3
InChIKeyDELBSIFEJQLOCQ-UHFFFAOYSA-N
XLogP2.77
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118083842
7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;9-methoxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 161353958
[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate
CID 10341286
(4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58111495
[10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate
CID 146335587
(12bR)-7,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59245054
(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 117065159
[(4R,4aR,12bS)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate
CID 57366212
[(8Z,10Z)-10-methoxy-4-methyl-18-methylidene-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-8,10,14-trien-14-yl] pyridine-3-carboxylate
CID 126486881
[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
CID 44624842
[(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone
CID 122633391
5-methoxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene
CID 123587170

Frequently Asked Questions

What is the IUPAC name of (9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate?
The IUPAC name of (9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate (CID 147345973) is (9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate.
What is the SMILES notation for (9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate?
The canonical SMILES for (9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate is COc1ccc2c3c1OC1C(OC(=O)c4cccnc4)=CCC4C(C2)NCCC314.
What is the InChIKey of (9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate?
The InChIKey is DELBSIFEJQLOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-27-17-6-4-13-11-16-15-5-7-18(28-22(26)14-3-2-9-24-12-14)21-23(15,8-10-25-16)19(13)20(17)29-21/h2-4,6-7,9,12,15-16,21,25H,5,8,10-11H2,1H3.
What are the key properties of (9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate?
(9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate is sourced from PubChem (CID 147345973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).