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

C40H51N5O8S2 — CID 91331075

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

N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-propan-2-yl-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91331075) has the molecular formula C40H51N5O8S2 and a molecular weight of 794.01 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-propan-2-yl-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-propan-2-yl-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91331075
• Molecular Formula: C40H51N5O8S2
• Molecular Weight: 794.01 g/mol
• Exact Mass: 793.32
• IUPAC Name: N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-propan-2-yl-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCOC(C(C)C)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C40H51N5O8S2/c1-22(2)30-21-54-37(42-30)29-18-33(28-14-15-32(51-6)24(5)34(28)41-29)53-26-17-31-36(46)43-40(39(48)44-55(49,50)27-12-13-27)19-25(40)11-9-7-8-10-16-52-35(23(3)4)38(47)45(31)20-26/h9,11,14-15,18,21-23,25-27,31,35H,7-8,10,12-13,16-17,19-20H2,1-6H3,(H,43,46)(H,44,48)
• InChIKey: CZBGJJUKPSTLBU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.01
LogP ≤ 5	5.41
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 N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-propan-2-yl-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-propan-2-yl-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91331075) is N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-propan-2-yl-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-propan-2-yl-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-propan-2-yl-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCOC(C(C)C)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

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

The InChIKey is CZBGJJUKPSTLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O8S2/c1-22(2)30-21-54-37(42-30)29-18-33(28-14-15-32(51-6)24(5)34(28)41-29)53-26-17-31-36(46)43-40(39(48)44-55(49,50)27-12-13-27)19-25(40)11-9-7-8-10-16-52-35(23(3)4)38(47)45(31)20-26/h9,11,14-15,18,21-23,25-27,31,35H,7-8,10,12-13,16-17,19-20H2,1-6H3,(H,43,46)(H,44,48).

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

N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-propan-2-yl-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 794.01 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-propan-2-yl-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91331075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).