[(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

C25H28N2O4 — CID 126486881

IUPAC[(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
SMILESC=C1/C2=C(OC)\C=C/CCC3C4CC=C(OC(=O)c5cccnc5)C(O2)C14CCN3C
InChIInChI=1S/C25H28N2O4/c1-16-22-20(29-3)9-5-4-8-19-18-10-11-21(30-24(28)17-7-6-13-26-15-17)23(31-22)25(16,18)12-14-27(19)2/h5-7,9,11,13,15,18-19,23H,1,4,8,10,12,14H2,2-3H3/b9-5-,22-20+
InChIKeyVBQKQAYZCKIBRB-MSUCLFPDSA-N
MW420.51 g/mol
LogP4.00
Rot. Bonds3

About [(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

[(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 (PubChem CID 126486881) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID126486881
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[(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
SMILESC=C1/C2=C(OC)\C=C/CCC3C4CC=C(OC(=O)c5cccnc5)C(O2)C14CCN3C
InChIInChI=1S/C25H28N2O4/c1-16-22-20(29-3)9-5-4-8-19-18-10-11-21(30-24(28)17-7-6-13-26-15-17)23(31-22)25(16,18)12-14-27(19)2/h5-7,9,11,13,15,18-19,23H,1,4,8,10,12,14H2,2-3H3/b9-5-,22-20+
InChIKeyVBQKQAYZCKIBRB-MSUCLFPDSA-N
XLogP4.00
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(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
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid
CID 85472862
[(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate
CID 23307209
3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 158503917
N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide
CID 67803413
[(3R)-1-methylpyrrolidin-3-yl] pyridine-3-carboxylate
CID 152529548
[(3R)-3-(4-methoxyphenyl)-4-methylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 124953934
(111C)methyl pyridine-3-carboxylate
CID 11309537
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] pyridine-3-carboxylate
CID 46226602
(2-methoxy-7-azaspiro[3.5]nonan-7-yl)-pyridin-3-ylmethanone
CID 97451282

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1/C2=C(OC)\C=C/CCC3C4CC=C(OC(=O)c5cccnc5)C(O2)C14CCN3C.
What is the InChIKey of [(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?
The InChIKey is VBQKQAYZCKIBRB-MSUCLFPDSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16-22-20(29-3)9-5-4-8-19-18-10-11-21(30-24(28)17-7-6-13-26-15-17)23(31-22)25(16,18)12-14-27(19)2/h5-7,9,11,13,15,18-19,23H,1,4,8,10,12,14H2,2-3H3/b9-5-,22-20+.
What are the key properties of [(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?
[(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 has a molecular weight of 420.51 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 126486881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).