(1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide

C39H45N5O7S2 — CID 59533426

About (1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 59533426) has the molecular formula C39H45N5O7S2 and a molecular weight of 759.95 g/mol. Its IUPAC name is (1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 59533426
• Molecular Formula: C39H45N5O7S2
• Molecular Weight: 759.95 g/mol
• Exact Mass: 759.28
• IUPAC Name: (1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: C#Cc1csc(-c2cc(O[C@H]3CCN4C(=O)N(C)CCCC/C=C\[C@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)CC(=O)[C@@H]4C3)c3ccc(CO)c(C)c3n2)n1
• InChI: InChI=1S/C39H45N5O7S2/c1-5-27-23-52-35(40-27)30-19-33(29-12-11-25(22-45)24(2)34(29)41-30)51-28-13-17-44-31(18-28)32(46)21-39(36(47)42-53(49,50)38(3)14-15-38)20-26(39)10-8-6-7-9-16-43(4)37(44)48/h1,8,10-12,19,23,26,28,31,45H,6-7,9,13-18,20-22H2,2-4H3,(H,42,47)/b10-8-/t26-,28-,31-,39+/m0/s1
• InChIKey: NQKDFVHITMMPCN-QCLGZAIOSA-N
• XLogP: 5.11
• TPSA: 159.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.95
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide (CID 59533426) is (1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide is C#Cc1csc(-c2cc(O[C@H]3CCN4C(=O)N(C)CCCC/C=C\[C@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)CC(=O)[C@@H]4C3)c3ccc(CO)c(C)c3n2)n1.

What is the InChIKey of (1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is NQKDFVHITMMPCN-QCLGZAIOSA-N. The full InChI is InChI=1S/C39H45N5O7S2/c1-5-27-23-52-35(40-27)30-19-33(29-12-11-25(22-45)24(2)34(29)41-30)51-28-13-17-44-31(18-28)32(46)21-39(36(47)42-53(49,50)38(3)14-15-38)20-26(39)10-8-6-7-9-16-43(4)37(44)48/h1,8,10-12,19,23,26,28,31,45H,6-7,9,13-18,20-22H2,2-4H3,(H,42,47)/b10-8-/t26-,28-,31-,39+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 759.95 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-(hydroxymethyl)-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-13,15-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 59533426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).