(Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine

C37H40N3O+ — CID 170044217

IUPAC(Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine
SMILESC=CC1C(CCc2ccc3c(oc4nc(C)ccc43)c2/C(=C/C)NC)c2cc(C(C)CC)ccc2-c2cccc[n+]21
InChIInChI=1S/C37H40N3O/c1-7-23(4)26-16-19-28-31(22-26)27(33(9-3)40-21-11-10-12-34(28)40)18-14-25-15-20-29-30-17-13-24(5)39-37(30)41-36(29)35(25)32(8-2)38-6/h8-13,15-17,19-23,27,33,38H,3,7,14,18H2,1-2,4-6H3/q+1/b32-8-
InChIKeyCIRFKQXCDZLZBI-ORXZFWEQSA-N
MW542.75 g/mol
LogP8.79
Rot. Bonds8

About (Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine

(Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine (PubChem CID 170044217) has the molecular formula C37H40N3O+ and a molecular weight of 542.75 g/mol. Its IUPAC name is (Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine
PubChem CID170044217
Molecular FormulaC37H40N3O+
Molecular Weight542.75 g/mol
Exact Mass542.32
IUPAC Name(Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine
SMILESC=CC1C(CCc2ccc3c(oc4nc(C)ccc43)c2/C(=C/C)NC)c2cc(C(C)CC)ccc2-c2cccc[n+]21
InChIInChI=1S/C37H40N3O/c1-7-23(4)26-16-19-28-31(22-26)27(33(9-3)40-21-11-10-12-34(28)40)18-14-25-15-20-29-30-17-13-24(5)39-37(30)41-36(29)35(25)32(8-2)38-6/h8-13,15-17,19-23,27,33,38H,3,7,14,18H2,1-2,4-6H3/q+1/b32-8-
InChIKeyCIRFKQXCDZLZBI-ORXZFWEQSA-N
XLogP8.79
TPSA41.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine with MolForge

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Related Compounds

CID 134142008
CID 134142008
CID 57386456
CID 57386456
CID 10283013
CID 10283013
CID 68500084
CID 68500084
CID 90121485
CID 90121485
CID 90121557
CID 90121557
CID 90121576
CID 90121576
CID 90121582
CID 90121582
CID 90121594
CID 90121594
CID 90121615
CID 90121615
CID 90138335
CID 90138335
CID 90138338
CID 90138338

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine?
The IUPAC name of (Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine (CID 170044217) is (Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine.
What is the SMILES notation for (Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine?
The canonical SMILES for (Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine is C=CC1C(CCc2ccc3c(oc4nc(C)ccc43)c2/C(=C/C)NC)c2cc(C(C)CC)ccc2-c2cccc[n+]21.
What is the InChIKey of (Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine?
The InChIKey is CIRFKQXCDZLZBI-ORXZFWEQSA-N. The full InChI is InChI=1S/C37H40N3O/c1-7-23(4)26-16-19-28-31(22-26)27(33(9-3)40-21-11-10-12-34(28)40)18-14-25-15-20-29-30-17-13-24(5)39-37(30)41-36(29)35(25)32(8-2)38-6/h8-13,15-17,19-23,27,33,38H,3,7,14,18H2,1-2,4-6H3/q+1/b32-8-.
What are the key properties of (Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine?
(Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine has a molecular weight of 542.75 g/mol, XLogP of 8.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[7-[2-(9-butan-2-yl-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]-2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl]-N-methylprop-1-en-1-amine is sourced from PubChem (CID 170044217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).