ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

About ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (PubChem CID 66871584) has the molecular formula C37H44N4O6 and a molecular weight of 640.78 g/mol. Its IUPAC name is ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

Molecular Properties

Compound Name	ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
PubChem CID	66871584
Molecular Formula	C37H44N4O6
Molecular Weight	640.78 g/mol
Exact Mass	640.33
IUPAC Name	ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
SMILES	CCOC(=O)C12CC1/C=C\CCCCN(C)C(=O)C1CC(Oc3cc(-c4cccc(C)n4)nc4c(C)c(OC)ccc34)CC1C(=O)N2
InChI	InChI=1S/C37H44N4O6/c1-6-46-36(44)37-21-24(37)13-9-7-8-10-17-41(4)35(43)28-19-25(18-27(28)34(42)40-37)47-32-20-30(29-14-11-12-22(2)38-29)39-33-23(3)31(45-5)16-15-26(32)33/h9,11-16,20,24-25,27-28H,6-8,10,17-19,21H2,1-5H3,(H,40,42)/b13-9-
InChIKey	HBKUAMFWMOCJQS-LCYFTJDESA-N
XLogP	5.33
TPSA	119.95 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (CID 66871584) is ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is CCOC(=O)C12CC1/C=C\CCCCN(C)C(=O)C1CC(Oc3cc(-c4cccc(C)n4)nc4c(C)c(OC)ccc34)CC1C(=O)N2.

What is the InChIKey of ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The InChIKey is HBKUAMFWMOCJQS-LCYFTJDESA-N. The full InChI is InChI=1S/C37H44N4O6/c1-6-46-36(44)37-21-24(37)13-9-7-8-10-17-41(4)35(43)28-19-25(18-27(28)34(42)40-37)47-32-20-30(29-14-11-12-22(2)38-29)39-33-23(3)31(45-5)16-15-26(32)33/h9,11-16,20,24-25,27-28H,6-8,10,17-19,21H2,1-5H3,(H,40,42)/b13-9-.

What are the key properties of ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate has a molecular weight of 640.78 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is sourced from PubChem (CID 66871584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).