(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C39H48ClN5O7S2 — CID 91087794

About (1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91087794) has the molecular formula C39H48ClN5O7S2 and a molecular weight of 798.43 g/mol. Its IUPAC name is (1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91087794
• Molecular Formula: C39H48ClN5O7S2
• Molecular Weight: 798.43 g/mol
• Exact Mass: 797.27
• IUPAC Name: (1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-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]5C=CCCCCCC(C)(C)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
• InChI: InChI=1S/C39H48ClN5O7S2/c1-22(2)28-21-53-35(42-28)27-18-31(26-14-15-30(51-5)32(40)33(26)41-27)52-24-17-29-34(46)43-39(36(47)44-54(49,50)25-12-13-25)19-23(39)11-9-7-6-8-10-16-38(3,4)37(48)45(29)20-24/h9,11,14-15,18,21-25,29H,6-8,10,12-13,16-17,19-20H2,1-5H3,(H,43,46)(H,44,47)/t23-,24-,29+,39-/m1/s1
• InChIKey: KZNTWRFVRPUYCM-HZBMOSPNSA-N
• XLogP: 6.52
• TPSA: 156.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.43
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
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)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91087794) is (1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-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]5C=CCCCCCC(C)(C)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl.

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

The InChIKey is KZNTWRFVRPUYCM-HZBMOSPNSA-N. The full InChI is InChI=1S/C39H48ClN5O7S2/c1-22(2)28-21-53-35(42-28)27-18-31(26-14-15-30(51-5)32(40)33(26)41-27)52-24-17-29-34(46)43-39(36(47)44-54(49,50)25-12-13-25)19-23(39)11-9-7-6-8-10-16-38(3,4)37(48)45(29)20-24/h9,11,14-15,18,21-25,29H,6-8,10,12-13,16-17,19-20H2,1-5H3,(H,43,46)(H,44,47)/t23-,24-,29+,39-/m1/s1.

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

(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 798.43 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14,14-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91087794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).