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

C45H59N7O8S2 — CID 46870075

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

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 46870075) has the molecular formula C45H59N7O8S2 and a molecular weight of 890.14 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 46870075
• Molecular Formula: C45H59N7O8S2
• Molecular Weight: 890.14 g/mol
• Exact Mass: 889.39
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-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)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CCC(C)(C)C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C45H59N7O8S2/c1-26(2)34-24-61-40(47-34)33-21-37(31-16-17-36(59-6)27(3)38(31)46-33)60-29-20-35-39(53)49-45(42(55)50-62(57,58)30-14-15-30)22-28(45)12-10-8-7-9-11-13-32(41(54)52(35)23-29)48-43(56)51-19-18-44(4,5)25-51/h10,12,16-17,21,24,26,28-30,32,35H,7-9,11,13-15,18-20,22-23,25H2,1-6H3,(H,48,56)(H,49,53)(H,50,55)/b12-10-/t28-,29-,32+,35+,45-/m1/s1
• InChIKey: JCCXILJIRIHJLW-SHAMNBEQSA-N
• XLogP: 5.96
• TPSA: 189.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.14
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
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 (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 46870075) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-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)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CCC(C)(C)C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

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

The InChIKey is JCCXILJIRIHJLW-SHAMNBEQSA-N. The full InChI is InChI=1S/C45H59N7O8S2/c1-26(2)34-24-61-40(47-34)33-21-37(31-16-17-36(59-6)27(3)38(31)46-33)60-29-20-35-39(53)49-45(42(55)50-62(57,58)30-14-15-30)22-28(45)12-10-8-7-9-11-13-32(41(54)52(35)23-29)48-43(56)51-19-18-44(4,5)25-51/h10,12,16-17,21,24,26,28-30,32,35H,7-9,11,13-15,18-20,22-23,25H2,1-6H3,(H,48,56)(H,49,53)(H,50,55)/b12-10-/t28-,29-,32+,35+,45-/m1/s1.

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

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 890.14 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 46870075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).