(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H44N6O8S — CID 45279255

About (1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 45279255) has the molecular formula C36H44N6O8S and a molecular weight of 720.85 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 45279255
• Molecular Formula: C36H44N6O8S
• Molecular Weight: 720.85 g/mol
• Exact Mass: 720.29
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCO[C@H](C)C(=O)N4C3)cc(-n3ccc(C)n3)nc2c1
• InChI: InChI=1S/C36H44N6O8S/c1-22-12-15-42(39-22)31-19-30(27-11-10-25(48-4)17-28(27)37-31)50-26-18-29-32(43)38-36(34(45)40-51(46,47)35(3)13-14-35)20-24(36)9-7-5-6-8-16-49-23(2)33(44)41(29)21-26/h7,9-12,15,17,19,23-24,26,29H,5-6,8,13-14,16,18,20-21H2,1-4H3,(H,38,43)(H,40,45)/b9-7-/t23-,24-,26-,29+,36-/m1/s1
• InChIKey: PBPIHJKGPGWUHH-UVYVJGLNSA-N
• XLogP: 3.10
• TPSA: 171.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.85
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 45279255) is (1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCO[C@H](C)C(=O)N4C3)cc(-n3ccc(C)n3)nc2c1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is PBPIHJKGPGWUHH-UVYVJGLNSA-N. The full InChI is InChI=1S/C36H44N6O8S/c1-22-12-15-42(39-22)31-19-30(27-11-10-25(48-4)17-28(27)37-31)50-26-18-29-32(43)38-36(34(45)40-51(46,47)35(3)13-14-35)20-24(36)9-7-5-6-8-16-49-23(2)33(44)41(29)21-26/h7,9-12,15,17,19,23-24,26,29H,5-6,8,13-14,16,18,20-21H2,1-4H3,(H,38,43)(H,40,45)/b9-7-/t23-,24-,26-,29+,36-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 720.85 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 45279255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).