(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C44H50ClF2N5O8S — CID 159863259

About (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 159863259) has the molecular formula C44H50ClF2N5O8S and a molecular weight of 882.43 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 159863259
• Molecular Formula: C44H50ClF2N5O8S
• Molecular Weight: 882.43 g/mol
• Exact Mass: 881.30
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](CC(=O)N5CCCC(F)(F)C5)C(=O)N4C3)cc(-c3ccccn3)nc2c1Cl
• InChI: InChI=1S/C44H50ClF2N5O8S/c1-59-36-16-15-31-37(22-33(49-40(31)39(36)45)32-12-7-8-18-48-32)60-29-21-34-35(53)24-43(42(56)50-61(57,58)30-13-14-30)23-28(43)11-6-4-2-3-5-10-27(41(55)52(34)25-29)20-38(54)51-19-9-17-44(46,47)26-51/h6-8,11-12,15-16,18,22,27-30,34H,2-5,9-10,13-14,17,19-21,23-26H2,1H3,(H,50,56)/b11-6-/t27-,28-,29-,34+,43-/m1/s1
• InChIKey: NRKKRPPSTUKLAN-CGMZQTPLSA-N
• XLogP: 6.67
• TPSA: 165.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.43
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
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,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 159863259) is (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](CC(=O)N5CCCC(F)(F)C5)C(=O)N4C3)cc(-c3ccccn3)nc2c1Cl.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is NRKKRPPSTUKLAN-CGMZQTPLSA-N. The full InChI is InChI=1S/C44H50ClF2N5O8S/c1-59-36-16-15-31-37(22-33(49-40(31)39(36)45)32-12-7-8-18-48-32)60-29-21-34-35(53)24-43(42(56)50-61(57,58)30-13-14-30)23-28(43)11-6-4-2-3-5-10-27(41(55)52(34)25-29)20-38(54)51-19-9-17-44(46,47)26-51/h6-8,11-12,15-16,18,22,27-30,34H,2-5,9-10,13-14,17,19-21,23-26H2,1H3,(H,50,56)/b11-6-/t27-,28-,29-,34+,43-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 882.43 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 159863259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).