(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H44N6O8S — CID 45278508

About (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 45278508) has the molecular formula C36H44N6O8S and a molecular weight of 720.85 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-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)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 45278508
• Molecular Formula: C36H44N6O8S
• Molecular Weight: 720.85 g/mol
• Exact Mass: 720.29
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-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)C6CC6)C[C@H]5/C=C\CCCCO[C@H](C)C(=O)N4C3)cc(-n3cc(C)cn3)nc2c1C
• InChI: InChI=1S/C36H44N6O8S/c1-21-18-37-42(19-21)31-16-30(27-12-13-29(48-4)22(2)32(27)38-31)50-25-15-28-33(43)39-36(35(45)40-51(46,47)26-10-11-26)17-24(36)9-7-5-6-8-14-49-23(3)34(44)41(28)20-25/h7,9,12-13,16,18-19,23-26,28H,5-6,8,10-11,14-15,17,20H2,1-4H3,(H,39,43)(H,40,45)/b9-7-/t23-,24-,25-,28+,36-/m1/s1
• InChIKey: WELDGOAJVOLZRH-INSSJZLCSA-N
• XLogP: 3.02
• 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	3.02
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)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-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)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 45278508) is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-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)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-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)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-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)C6CC6)C[C@H]5/C=C\CCCCO[C@H](C)C(=O)N4C3)cc(-n3cc(C)cn3)nc2c1C.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

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

What are the key properties of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-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 3.02, 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)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-methylpyrazol-1-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 45278508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).