(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane

C45H54N4O7S2 — CID 158981313

About (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane

(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane (PubChem CID 158981313) has the molecular formula C45H54N4O7S2 and a molecular weight of 827.08 g/mol. Its IUPAC name is (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane.

Molecular Properties

• Compound Name: (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane
• PubChem CID: 158981313
• Molecular Formula: C45H54N4O7S2
• Molecular Weight: 827.08 g/mol
• Exact Mass: 826.34
• IUPAC Name: (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane
• SMILES: C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(c5ccccc5)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C44H50N4O7S2.CH4/c1-26(2)36-25-56-41(46-36)35-22-39(32-17-18-38(54-4)27(3)40(32)45-35)55-30-20-33-34(21-30)42(50)48(29-13-9-7-10-14-29)19-11-6-5-8-12-28-23-44(28,24-37(33)49)43(51)47-57(52,53)31-15-16-31;/h7-10,12-14,17-18,22,25-26,28,30-31,33-34H,5-6,11,15-16,19-21,23-24H2,1-4H3,(H,47,51);1H4/b12-8-;/t28-,30-,33-,34-,44-;/m1./s1
• InChIKey: JPAQBUQFNKYSJP-PQQPMIPLSA-N
• XLogP: 8.56
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.08
LogP ≤ 5	8.56
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 (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane?

The IUPAC name of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane (CID 158981313) is (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane.

What is the SMILES notation for (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane?

The canonical SMILES for (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane is C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(c5ccccc5)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane?

The InChIKey is JPAQBUQFNKYSJP-PQQPMIPLSA-N. The full InChI is InChI=1S/C44H50N4O7S2.CH4/c1-26(2)36-25-56-41(46-36)35-22-39(32-17-18-38(54-4)27(3)40(32)45-35)55-30-20-33-34(21-30)42(50)48(29-13-9-7-10-14-29)19-11-6-5-8-12-28-23-44(28,24-37(33)49)43(51)47-57(52,53)31-15-16-31;/h7-10,12-14,17-18,22,25-26,28,30-31,33-34H,5-6,11,15-16,19-21,23-24H2,1-4H3,(H,47,51);1H4/b12-8-;/t28-,30-,33-,34-,44-;/m1./s1.

What are the key properties of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane?

(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane has a molecular weight of 827.08 g/mol, XLogP of 8.56, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-13-phenyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane is sourced from PubChem (CID 158981313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).