17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide

C40H52ClN7O8S — CID 123387588

About 17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide

17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide (PubChem CID 123387588) has the molecular formula C40H52ClN7O8S and a molecular weight of 826.42 g/mol. Its IUPAC name is 17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide.

Molecular Properties

• Compound Name: 17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide
• PubChem CID: 123387588
• Molecular Formula: C40H52ClN7O8S
• Molecular Weight: 826.42 g/mol
• Exact Mass: 825.33
• IUPAC Name: 17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide
• SMILES: Cc1c(Cl)ccc2c(OC3CC4C(=O)NC(C(=O)NS(=O)(=O)C5(C)CC5)C(C)C=CCCCCCC(NC(=O)c5ccn(C)n5)C(=O)N4C3)cc(OC(C)C)nc12
• InChI: InChI=1S/C40H52ClN7O8S/c1-23(2)55-33-21-32(27-14-15-28(41)25(4)35(27)43-33)56-26-20-31-37(50)44-34(38(51)46-57(53,54)40(5)17-18-40)24(3)12-10-8-7-9-11-13-30(39(52)48(31)22-26)42-36(49)29-16-19-47(6)45-29/h10,12,14-16,19,21,23-24,26,30-31,34H,7-9,11,13,17-18,20,22H2,1-6H3,(H,42,49)(H,44,50)(H,46,51)
• InChIKey: OELSQDGOYVTUKL-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 190.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.42
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide?

The IUPAC name of 17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide (CID 123387588) is 17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide.

What is the SMILES notation for 17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide?

The canonical SMILES for 17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide is Cc1c(Cl)ccc2c(OC3CC4C(=O)NC(C(=O)NS(=O)(=O)C5(C)CC5)C(C)C=CCCCCCC(NC(=O)c5ccn(C)n5)C(=O)N4C3)cc(OC(C)C)nc12.

What is the InChIKey of 17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide?

The InChIKey is OELSQDGOYVTUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52ClN7O8S/c1-23(2)55-33-21-32(27-14-15-28(41)25(4)35(27)43-33)56-26-20-31-37(50)44-34(38(51)46-57(53,54)40(5)17-18-40)24(3)12-10-8-7-9-11-13-30(39(52)48(31)22-26)42-36(49)29-16-19-47(6)45-29/h10,12,14-16,19,21,23-24,26,30-31,34H,7-9,11,13,17-18,20,22H2,1-6H3,(H,42,49)(H,44,50)(H,46,51).

What are the key properties of 17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide?

17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide has a molecular weight of 826.42 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-3-[(1-methylpyrazole-3-carbonyl)amino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide is sourced from PubChem (CID 123387588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).