(1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

C40H54N8O8S — CID 25206763

About (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

(1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (PubChem CID 25206763) has the molecular formula C40H54N8O8S and a molecular weight of 806.99 g/mol. Its IUPAC name is (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
• PubChem CID: 25206763
• Molecular Formula: C40H54N8O8S
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.38
• IUPAC Name: (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
• SMILES: COc1ccc2c(OCCC3NC(=O)N(C)CCCC/C=C\C4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-c3ccn(CCN4CCOCC4)n3)nc2c1C
• InChI: InChI=1S/C40H54N8O8S/c1-27-33(54-4)11-10-29-34(25-32(41-35(27)29)30-12-17-48(44-30)19-18-47-20-23-55-24-21-47)56-22-13-31-36(49)43-40(37(50)45-57(52,53)39(2)14-15-39)26-28(40)9-7-5-6-8-16-46(3)38(51)42-31/h7,9-12,17,25,28,31H,5-6,8,13-16,18-24,26H2,1-4H3,(H,42,51)(H,43,49)(H,45,50)/b9-7-/t28?,31?,40-/m1/s1
• InChIKey: UGRNXMXVESAUSG-HKMWFYBPSA-N
• XLogP: 3.14
• TPSA: 186.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.99
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?

The IUPAC name of (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (CID 25206763) is (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.

What is the SMILES notation for (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?

The canonical SMILES for (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is COc1ccc2c(OCCC3NC(=O)N(C)CCCC/C=C\C4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-c3ccn(CCN4CCOCC4)n3)nc2c1C.

What is the InChIKey of (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?

The InChIKey is UGRNXMXVESAUSG-HKMWFYBPSA-N. The full InChI is InChI=1S/C40H54N8O8S/c1-27-33(54-4)11-10-29-34(25-32(41-35(27)29)30-12-17-48(44-30)19-18-47-20-23-55-24-21-47)56-22-13-31-36(49)43-40(37(50)45-57(52,53)39(2)14-15-39)26-28(40)9-7-5-6-8-16-46(3)38(51)42-31/h7,9-12,17,25,28,31H,5-6,8,13-16,18-24,26H2,1-4H3,(H,42,51)(H,43,49)(H,45,50)/b9-7-/t28?,31?,40-/m1/s1.

What are the key properties of (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?

(1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide has a molecular weight of 806.99 g/mol, XLogP of 3.14, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is sourced from PubChem (CID 25206763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).