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

C47H55Cl2N5O7S2 — CID 58177113

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

(1S,4R,6R,7Z,14R,18R)-14-[(3,4-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-N-pyrrolidin-1-ylsulfonyl-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58177113) has the molecular formula C47H55Cl2N5O7S2 and a molecular weight of 937.02 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-14-[(3,4-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-N-pyrrolidin-1-ylsulfonyl-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-14-[(3,4-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-N-pyrrolidin-1-ylsulfonyl-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58177113
• Molecular Formula: C47H55Cl2N5O7S2
• Molecular Weight: 937.02 g/mol
• Exact Mass: 935.29
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-14-[(3,4-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-N-pyrrolidin-1-ylsulfonyl-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)N6CCCC6)C[C@@H]5/C=C\CCCCC[C@H](Cc5ccc(Cl)c(Cl)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C47H55Cl2N5O7S2/c1-28(2)38-27-62-44(51-38)37-23-42(34-15-17-41(60-4)29(3)43(34)50-37)61-33-22-39-40(55)25-47(46(57)52-63(58,59)53-18-10-11-19-53)24-32(47)13-9-7-5-6-8-12-31(45(56)54(39)26-33)20-30-14-16-35(48)36(49)21-30/h9,13-17,21,23,27-28,31-33,39H,5-8,10-12,18-20,22,24-26H2,1-4H3,(H,52,57)/b13-9-/t31-,32+,33-,39+,47-/m1/s1
• InChIKey: VANPXYDACPXKOX-CMUSHNGESA-N
• XLogP: 9.26
• TPSA: 148.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.02
LogP ≤ 5	9.26
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,6R,7Z,14R,18R)-14-[(3,4-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-N-pyrrolidin-1-ylsulfonyl-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-[(3,4-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-N-pyrrolidin-1-ylsulfonyl-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58177113) is (1S,4R,6R,7Z,14R,18R)-14-[(3,4-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-N-pyrrolidin-1-ylsulfonyl-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-14-[(3,4-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-N-pyrrolidin-1-ylsulfonyl-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)N6CCCC6)C[C@@H]5/C=C\CCCCC[C@H](Cc5ccc(Cl)c(Cl)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

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

The InChIKey is VANPXYDACPXKOX-CMUSHNGESA-N. The full InChI is InChI=1S/C47H55Cl2N5O7S2/c1-28(2)38-27-62-44(51-38)37-23-42(34-15-17-41(60-4)29(3)43(34)50-37)61-33-22-39-40(55)25-47(46(57)52-63(58,59)53-18-10-11-19-53)24-32(47)13-9-7-5-6-8-12-31(45(56)54(39)26-33)20-30-14-16-35(48)36(49)21-30/h9,13-17,21,23,27-28,31-33,39H,5-8,10-12,18-20,22,24-26H2,1-4H3,(H,52,57)/b13-9-/t31-,32+,33-,39+,47-/m1/s1.

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

(1S,4R,6R,7Z,14R,18R)-14-[(3,4-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-N-pyrrolidin-1-ylsulfonyl-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 937.02 g/mol, XLogP of 9.26, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-14-[(3,4-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-N-pyrrolidin-1-ylsulfonyl-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58177113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).