7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene

C29H42N2O4 — CID 135200741

IUPAC7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
SMILESCO/C(=C1\CCCN2CCCC(C)=C12)C(Cc1c(OC)c2c3c(c1OC)CCCN3CCC2)OC
InChIInChI=1S/C29H42N2O4/c1-19-10-6-14-30-15-7-11-20(25(19)30)29(35-5)24(32-2)18-23-27(33-3)21-12-8-16-31-17-9-13-22(26(21)31)28(23)34-4/h24H,6-18H2,1-5H3/b29-20+
InChIKeyIRPZJDISPNGUGG-ZTKZIYFRSA-N
MW482.67 g/mol
LogP5.02
Rot. Bonds7

About 7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene

7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene (PubChem CID 135200741) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is 7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene.

Molecular Properties

Compound Name7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
PubChem CID135200741
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
SMILESCO/C(=C1\CCCN2CCCC(C)=C12)C(Cc1c(OC)c2c3c(c1OC)CCCN3CCC2)OC
InChIInChI=1S/C29H42N2O4/c1-19-10-6-14-30-15-7-11-20(25(19)30)29(35-5)24(32-2)18-23-27(33-3)21-12-8-16-31-17-9-13-22(26(21)31)28(23)34-4/h24H,6-18H2,1-5H3/b29-20+
InChIKeyIRPZJDISPNGUGG-ZTKZIYFRSA-N
XLogP5.02
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

6,8-dimethoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 150976400
7-[(6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-yl)methyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 146243266
7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-6,8-diol
CID 122580532
6,7,8-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 21029067
methyl 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)acetate
CID 122429921
6-butoxy-7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 129169310
ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate
CID 170871983
3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 101437500
N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine
CID 89320086
methyl 2-hydroxy-2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetate
CID 117417057
3-methyl-2-pyrrolidin-1-ylcyclopent-2-en-1-one
CID 160955139
2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine
CID 143568915

Frequently Asked Questions

What is the IUPAC name of 7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The IUPAC name of 7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene (CID 135200741) is 7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene.
What is the SMILES notation for 7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The canonical SMILES for 7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene is CO/C(=C1\CCCN2CCCC(C)=C12)C(Cc1c(OC)c2c3c(c1OC)CCCN3CCC2)OC.
What is the InChIKey of 7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The InChIKey is IRPZJDISPNGUGG-ZTKZIYFRSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-19-10-6-14-30-15-7-11-20(25(19)30)29(35-5)24(32-2)18-23-27(33-3)21-12-8-16-31-17-9-13-22(26(21)31)28(23)34-4/h24H,6-18H2,1-5H3/b29-20+.
What are the key properties of 7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene has a molecular weight of 482.67 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3E)-2,3-dimethoxy-3-(9-methyl-2,3,4,6,7,8-hexahydroquinolizin-1-ylidene)propyl]-6,8-dimethoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene is sourced from PubChem (CID 135200741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).