(1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride

C83H117ClN10O18S2 — CID 158716110

About (1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride

(1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride (PubChem CID 158716110) has the molecular formula C83H117ClN10O18S2 and a molecular weight of 1642.49 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride
• PubChem CID: 158716110
• Molecular Formula: C83H117ClN10O18S2
• Molecular Weight: 1642.49 g/mol
• Exact Mass: 1640.77
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride
• SMILES: C.C.C1C[NH2+]C1.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](/N=C/C=O)C(=O)N4C3)cc(OC(C)C)nc2c1C.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](NC(=O)N5CCC5)C(=O)N4C3)cc(OC(C)C)nc2c1C.[Cl-]
• InChI: InChI=1S/C40H53N5O9S.C38H48N4O9S.C3H7N.2CH4.ClH/c1-24(2)53-35-20-34(29-15-16-33(52-4)25(3)36(29)42-35)54-27-19-31-32(46)22-40(38(48)43-55(50,51)28-13-14-28)21-26(40)11-8-6-5-7-9-12-30(37(47)45(31)23-27)41-39(49)44-17-10-18-44;1-23(2)50-34-19-33(28-14-15-32(49-4)24(3)35(28)40-34)51-26-18-30-31(44)21-38(37(46)41-52(47,48)27-12-13-27)20-25(38)10-8-6-5-7-9-11-29(39-16-17-43)36(45)42(30)22-26;1-2-4-3-1;;;/h8,11,15-16,20,24,26-28,30-31H,5-7,9-10,12-14,17-19,21-23H2,1-4H3,(H,41,49)(H,43,48);8,10,14-17,19,23,25-27,29-30H,5-7,9,11-13,18,20-22H2,1-4H3,(H,41,46);4H,1-3H2;2*1H4;1H/b11-8-;10-8-,39-16+;;;;/t26-,27-,30+,31+,40-;25-,26-,29+,30+,38-;;;;/m11..../s1
• InChIKey: KNSIJCXBIAPQQE-FBYQMJHPSA-N
• XLogP: 6.21
• TPSA: 360.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.49
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride (CID 158716110) is (1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride is C.C.C1C[NH2+]C1.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](/N=C/C=O)C(=O)N4C3)cc(OC(C)C)nc2c1C.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](NC(=O)N5CCC5)C(=O)N4C3)cc(OC(C)C)nc2c1C.[Cl-].

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride?

The InChIKey is KNSIJCXBIAPQQE-FBYQMJHPSA-N. The full InChI is InChI=1S/C40H53N5O9S.C38H48N4O9S.C3H7N.2CH4.ClH/c1-24(2)53-35-20-34(29-15-16-33(52-4)25(3)36(29)42-35)54-27-19-31-32(46)22-40(38(48)43-55(50,51)28-13-14-28)21-26(40)11-8-6-5-7-9-12-30(37(47)45(31)23-27)41-39(49)44-17-10-18-44;1-23(2)50-34-19-33(28-14-15-32(49-4)24(3)35(28)40-34)51-26-18-30-31(44)21-38(37(46)41-52(47,48)27-12-13-27)20-25(38)10-8-6-5-7-9-11-29(39-16-17-43)36(45)42(30)22-26;1-2-4-3-1;;;/h8,11,15-16,20,24,26-28,30-31H,5-7,9-10,12-14,17-19,21-23H2,1-4H3,(H,41,49)(H,43,48);8,10,14-17,19,23,25-27,29-30H,5-7,9,11-13,18,20-22H2,1-4H3,(H,41,46);4H,1-3H2;2*1H4;1H/b11-8-;10-8-,39-16+;;;;/t26-,27-,30+,31+,40-;25-,26-,29+,30+,38-;;;;/m11..../s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride?

(1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride has a molecular weight of 1642.49 g/mol, XLogP of 6.21, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride is sourced from PubChem (CID 158716110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).