(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H44N6O7S2 — CID 91431596

About (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91431596) has the molecular formula C36H44N6O7S2 and a molecular weight of 736.92 g/mol. Its IUPAC name is (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91431596
• Molecular Formula: C36H44N6O7S2
• Molecular Weight: 736.92 g/mol
• Exact Mass: 736.27
• IUPAC Name: (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[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]5C=CCCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1
• InChI: InChI=1S/C36H44N6O7S2/c1-21(2)29-20-50-33(39-29)28-17-31(26-13-10-23(48-3)15-27(26)38-28)49-24-16-30-32(43)40-36(34(44)41-51(46,47)25-11-12-25)18-22(36)9-7-5-4-6-8-14-37-35(45)42(30)19-24/h7,9-10,13,15,17,20-22,24-25,30H,4-6,8,11-12,14,16,18-19H2,1-3H3,(H,37,45)(H,40,43)(H,41,44)/t22-,24-,30+,36-/m1/s1
• InChIKey: FMBMILUSWDVMGF-KOMKSNQQSA-N
• XLogP: 4.64
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.92
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91431596) is (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[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]5C=CCCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1.

What is the InChIKey of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is FMBMILUSWDVMGF-KOMKSNQQSA-N. The full InChI is InChI=1S/C36H44N6O7S2/c1-21(2)29-20-50-33(39-29)28-17-31(26-13-10-23(48-3)15-27(26)38-28)49-24-16-30-32(43)40-36(34(44)41-51(46,47)25-11-12-25)18-22(36)9-7-5-4-6-8-14-37-35(45)42(30)19-24/h7,9-10,13,15,17,20-22,24-25,30H,4-6,8,11-12,14,16,18-19H2,1-3H3,(H,37,45)(H,40,43)(H,41,44)/t22-,24-,30+,36-/m1/s1.

What are the key properties of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 736.92 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91431596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).