(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

C40H53N5O9S — CID 158716112

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

(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 (PubChem CID 158716112) has the molecular formula C40H53N5O9S and a molecular weight of 779.96 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.

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
• PubChem CID: 158716112
• Molecular Formula: C40H53N5O9S
• Molecular Weight: 779.96 g/mol
• Exact Mass: 779.36
• 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
• 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](NC(=O)N5CCC5)C(=O)N4C3)cc(OC(C)C)nc2c1C
• InChI: InChI=1S/C40H53N5O9S/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/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)/b11-8-/t26-,27-,30+,31+,40-/m1/s1
• InChIKey: PDOIVLBMVFCDJA-PKFWWTGESA-N
• XLogP: 4.57
• TPSA: 173.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.96
LogP ≤ 5	4.57
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,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?

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 (CID 158716112) 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.

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?

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 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](NC(=O)N5CCC5)C(=O)N4C3)cc(OC(C)C)nc2c1C.

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?

The InChIKey is PDOIVLBMVFCDJA-PKFWWTGESA-N. The full InChI is InChI=1S/C40H53N5O9S/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/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)/b11-8-/t26-,27-,30+,31+,40-/m1/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?

(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 has a molecular weight of 779.96 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 158716112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).