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

C46H53ClN4O7S2 — CID 123177076

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

(1S,4R,6S,7Z,14R,18R)-14-[(3-chlorophenyl)methyl]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123177076) has the molecular formula C46H53ClN4O7S2 and a molecular weight of 873.54 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-[(3-chlorophenyl)methyl]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-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,14R,18R)-14-[(3-chlorophenyl)methyl]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 123177076
• Molecular Formula: C46H53ClN4O7S2
• Molecular Weight: 873.54 g/mol
• Exact Mass: 872.30
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-14-[(3-chlorophenyl)methyl]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-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](Cc5cccc(Cl)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C46H53ClN4O7S2/c1-27(2)37-26-59-43(49-37)36-22-41(35-17-18-40(57-4)28(3)42(35)48-36)58-33-21-38-39(52)24-46(45(54)50-60(55,56)34-15-16-34)23-31(46)13-9-7-5-6-8-12-30(44(53)51(38)25-33)19-29-11-10-14-32(47)20-29/h9-11,13-14,17-18,20,22,26-27,30-31,33-34,38H,5-8,12,15-16,19,21,23-25H2,1-4H3,(H,50,54)/b13-9-/t30-,31-,33-,38+,46-/m1/s1
• InChIKey: VFGGBFMJAVGIFL-IVCALGOTSA-N
• XLogP: 8.75
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.54
LogP ≤ 5	8.75
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)-14-[(3-chlorophenyl)methyl]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-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,14R,18R)-14-[(3-chlorophenyl)methyl]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123177076) is (1S,4R,6S,7Z,14R,18R)-14-[(3-chlorophenyl)methyl]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-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,14R,18R)-14-[(3-chlorophenyl)methyl]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-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,14R,18R)-14-[(3-chlorophenyl)methyl]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-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](Cc5cccc(Cl)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

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

The InChIKey is VFGGBFMJAVGIFL-IVCALGOTSA-N. The full InChI is InChI=1S/C46H53ClN4O7S2/c1-27(2)37-26-59-43(49-37)36-22-41(35-17-18-40(57-4)28(3)42(35)48-36)58-33-21-38-39(52)24-46(45(54)50-60(55,56)34-15-16-34)23-31(46)13-9-7-5-6-8-12-30(44(53)51(38)25-33)19-29-11-10-14-32(47)20-29/h9-11,13-14,17-18,20,22,26-27,30-31,33-34,38H,5-8,12,15-16,19,21,23-25H2,1-4H3,(H,50,54)/b13-9-/t30-,31-,33-,38+,46-/m1/s1.

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

(1S,4R,6S,7Z,14R,18R)-14-[(3-chlorophenyl)methyl]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 873.54 g/mol, XLogP of 8.75, 10 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)-14-[(3-chlorophenyl)methyl]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123177076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).