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

C39H48N4O7S2 — CID 59497175

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

(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 59497175) has the molecular formula C39H48N4O7S2 and a molecular weight of 748.97 g/mol. Its IUPAC name is (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-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,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 59497175
• Molecular Formula: C39H48N4O7S2
• Molecular Weight: 748.97 g/mol
• Exact Mass: 748.30
• IUPAC Name: (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-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\CCCCCCC(=O)N4C3)cc(-c3csc(CC(C)C)n3)nc2c1
• InChI: InChI=1S/C39H48N4O7S2/c1-24(2)16-36-41-32(23-51-36)31-19-35(29-15-12-26(49-3)17-30(29)40-31)50-27-18-33-34(44)21-39(38(46)42-52(47,48)28-13-14-28)20-25(39)10-8-6-4-5-7-9-11-37(45)43(33)22-27/h8,10,12,15,17,19,23-25,27-28,33H,4-7,9,11,13-14,16,18,20-22H2,1-3H3,(H,42,46)/b10-8-/t25-,27+,33-,39+/m0/s1
• InChIKey: VGYIXRFRVPVGCG-HOTUEJBDSA-N
• XLogP: 6.40
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	6.40
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,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-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,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 59497175) is (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-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,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-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,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-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\CCCCCCC(=O)N4C3)cc(-c3csc(CC(C)C)n3)nc2c1.

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

The InChIKey is VGYIXRFRVPVGCG-HOTUEJBDSA-N. The full InChI is InChI=1S/C39H48N4O7S2/c1-24(2)16-36-41-32(23-51-36)31-19-35(29-15-12-26(49-3)17-30(29)40-31)50-27-18-33-34(44)21-39(38(46)42-52(47,48)28-13-14-28)20-25(39)10-8-6-4-5-7-9-11-37(45)43(33)22-27/h8,10,12,15,17,19,23-25,27-28,33H,4-7,9,11,13-14,16,18,20-22H2,1-3H3,(H,42,46)/b10-8-/t25-,27+,33-,39+/m0/s1.

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

(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-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 748.97 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-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 59497175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).