(1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

About (1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 58535009) has the molecular formula C42H52N4O7S2 and a molecular weight of 789.03 g/mol. Its IUPAC name is (1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID	58535009
Molecular Formula	C42H52N4O7S2
Molecular Weight	789.03 g/mol
Exact Mass	788.33
IUPAC Name	(1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILES	COc1ccc2c(O[C@H]3CC4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)CC(=O)[C@@H]4C3)cc(-c3csc(C4CCCCC4)n3)nc2c1C
InChI	InChI=1S/C42H52N4O7S2/c1-25-36(52-3)17-16-30-37(21-33(43-38(25)30)34-24-54-39(44-34)26-11-7-6-8-12-26)53-28-19-31-32(20-28)40(48)46(2)18-10-5-4-9-13-27-22-42(27,23-35(31)47)41(49)45-55(50,51)29-14-15-29/h9,13,16-17,21,24,26-29,31-32H,4-8,10-12,14-15,18-20,22-23H2,1-3H3,(H,45,49)/b13-9-/t27-,28-,31-,32?,42-/m1/s1
InChIKey	BIZZSDHEDQNJAU-DYBWYKDCSA-N
XLogP	7.27
TPSA	144.86 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.03
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of (1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 58535009) is (1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

What is the SMILES notation for (1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The canonical SMILES for (1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3CC4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)CC(=O)[C@@H]4C3)cc(-c3csc(C4CCCCC4)n3)nc2c1C.

What is the InChIKey of (1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is BIZZSDHEDQNJAU-DYBWYKDCSA-N. The full InChI is InChI=1S/C42H52N4O7S2/c1-25-36(52-3)17-16-30-37(21-33(43-38(25)30)34-24-54-39(44-34)26-11-7-6-8-12-26)53-28-19-31-32(20-28)40(48)46(2)18-10-5-4-9-13-27-22-42(27,23-35(31)47)41(49)45-55(50,51)29-14-15-29/h9,13,16-17,21,24,26-29,31-32H,4-8,10-12,14-15,18-20,22-23H2,1-3H3,(H,45,49)/b13-9-/t27-,28-,31-,32?,42-/m1/s1.

What are the key properties of (1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

(1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 789.03 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 58535009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).