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

C35H42N4O6S — CID 91448977

About (1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

(1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 91448977) has the molecular formula C35H42N4O6S and a molecular weight of 646.81 g/mol. Its IUPAC name is (1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• PubChem CID: 91448977
• Molecular Formula: C35H42N4O6S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.28
• IUPAC Name: (1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5C=CCCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C35H42N4O6S/c1-19(2)27-18-46-32(37-27)26-16-29(23-11-12-28(44-5)20(3)30(23)36-26)45-22-14-24-25(15-22)33(41)39(4)13-9-7-6-8-10-21-17-35(21,34(42)43)38-31(24)40/h8,10-12,16,18-19,21-22,24-25H,6-7,9,13-15,17H2,1-5H3,(H,38,40)(H,42,43)/t21-,22-,24-,25-,35-/m1/s1
• InChIKey: XQOBFRSIHBMNMC-BSUCKLMCSA-N
• XLogP: 5.73
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
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 (1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The IUPAC name of (1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 91448977) is (1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5C=CCCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The InChIKey is XQOBFRSIHBMNMC-BSUCKLMCSA-N. The full InChI is InChI=1S/C35H42N4O6S/c1-19(2)27-18-46-32(37-27)26-16-29(23-11-12-28(44-5)20(3)30(23)36-26)45-22-14-24-25(15-22)33(41)39(4)13-9-7-6-8-10-21-17-35(21,34(42)43)38-31(24)40/h8,10-12,16,18-19,21-22,24-25H,6-7,9,13-15,17H2,1-5H3,(H,38,40)(H,42,43)/t21-,22-,24-,25-,35-/m1/s1.

What are the key properties of (1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

(1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 646.81 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91448977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).