ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

C39H48N4O6 — CID 66908394

About ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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 (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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 66908394) has the molecular formula C39H48N4O6 and a molecular weight of 668.84 g/mol. Its IUPAC name is ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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 (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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: 66908394
• Molecular Formula: C39H48N4O6
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.36
• IUPAC Name: ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](Oc3cc(-c4cccc(C(C)C)n4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C39H48N4O6/c1-7-48-38(46)39-22-25(39)13-10-8-9-11-18-43(5)37(45)29-20-26(19-28(29)36(44)42-39)49-34-21-32(31-15-12-14-30(40-31)23(2)3)41-35-24(4)33(47-6)17-16-27(34)35/h10,12-17,21,23,25-26,28-29H,7-9,11,18-20,22H2,1-6H3,(H,42,44)/b13-10-/t25-,26-,28-,29-,39-/m1/s1
• InChIKey: DNYPOMZQDJFRIE-ZSAPEQOUSA-N
• XLogP: 6.15
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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 (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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 66908394) is ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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 (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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 (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](Oc3cc(-c4cccc(C(C)C)n4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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 DNYPOMZQDJFRIE-ZSAPEQOUSA-N. The full InChI is InChI=1S/C39H48N4O6/c1-7-48-38(46)39-22-25(39)13-10-8-9-11-18-43(5)37(45)29-20-26(19-28(29)36(44)42-39)49-34-21-32(31-15-12-14-30(40-31)23(2)3)41-35-24(4)33(47-6)17-16-27(34)35/h10,12-17,21,23,25-26,28-29H,7-9,11,18-20,22H2,1-6H3,(H,42,44)/b13-10-/t25-,26-,28-,29-,39-/m1/s1.

What are the key properties of ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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 (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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 668.84 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-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 66908394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).