(1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C46H55F3N6O8S — CID 163434499

About (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 163434499) has the molecular formula C46H55F3N6O8S and a molecular weight of 909.04 g/mol. Its IUPAC name is (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 163434499
• Molecular Formula: C46H55F3N6O8S
• Molecular Weight: 909.04 g/mol
• Exact Mass: 908.38
• IUPAC Name: (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-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)CC5(C)/C=C\CCCCC[C@H](CC(=O)N5CCC(C(F)(F)F)CC5)C(=O)N4C3)cc(-c3cccnc3)nc2c1C
• InChI: InChI=1S/C46H55F3N6O8S/c1-28-37(62-3)15-14-34-38(24-35(51-40(28)34)30-11-9-19-50-25-30)63-32-23-36-41(57)52-45(43(59)53-64(60,61)33-12-13-33)27-44(45,2)18-8-6-4-5-7-10-29(42(58)55(36)26-32)22-39(56)54-20-16-31(17-21-54)46(47,48)49/h8-9,11,14-15,18-19,24-25,29,31-33,36H,4-7,10,12-13,16-17,20-23,26-27H2,1-3H3,(H,52,57)(H,53,59)/b18-8-/t29-,32-,36+,44?,45+/m1/s1
• InChIKey: ATHHRXLDAXTYCZ-SVGYAYIKSA-N
• XLogP: 6.16
• TPSA: 177.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.04
LogP ≤ 5	6.16
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,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 163434499) is (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-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)CC5(C)/C=C\CCCCC[C@H](CC(=O)N5CCC(C(F)(F)F)CC5)C(=O)N4C3)cc(-c3cccnc3)nc2c1C.

What is the InChIKey of (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is ATHHRXLDAXTYCZ-SVGYAYIKSA-N. The full InChI is InChI=1S/C46H55F3N6O8S/c1-28-37(62-3)15-14-34-38(24-35(51-40(28)34)30-11-9-19-50-25-30)63-32-23-36-41(57)52-45(43(59)53-64(60,61)33-12-13-33)27-44(45,2)18-8-6-4-5-7-10-29(42(58)55(36)26-32)22-39(56)54-20-16-31(17-21-54)46(47,48)49/h8-9,11,14-15,18-19,24-25,29,31-33,36H,4-7,10,12-13,16-17,20-23,26-27H2,1-3H3,(H,52,57)(H,53,59)/b18-8-/t29-,32-,36+,44?,45+/m1/s1.

What are the key properties of (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 909.04 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxy-6-methyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 163434499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).