(1R,12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-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

C37H49N7O7S — CID 25206592

About (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-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-propylpyrazol-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 25206592) has the molecular formula C37H49N7O7S and a molecular weight of 735.91 g/mol. Its IUPAC name is (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-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-propylpyrazol-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: 25206592
• Molecular Formula: C37H49N7O7S
• Molecular Weight: 735.91 g/mol
• Exact Mass: 735.34
• IUPAC Name: (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-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: CCCn1ccc(-c2cc(OCCC3NC(=O)N(C)CCCC/C=C\C4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)c3ccc(OC)c(C)c3n2)n1
• InChI: InChI=1S/C37H49N7O7S/c1-6-18-44-20-14-27(41-44)29-22-31(26-12-13-30(50-5)24(2)32(26)38-29)51-21-15-28-33(45)40-37(34(46)42-52(48,49)36(3)16-17-36)23-25(37)11-9-7-8-10-19-43(4)35(47)39-28/h9,11-14,20,22,25,28H,6-8,10,15-19,21,23H2,1-5H3,(H,39,47)(H,40,45)(H,42,46)/b11-9-/t25?,28?,37-/m1/s1
• InChIKey: LGYZVBNUQQQDKV-YRCIORMHSA-N
• XLogP: 4.22
• TPSA: 173.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.91
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
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,12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-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-propylpyrazol-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 25206592) is (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-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-propylpyrazol-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-propylpyrazol-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 CCCn1ccc(-c2cc(OCCC3NC(=O)N(C)CCCC/C=C\C4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)c3ccc(OC)c(C)c3n2)n1.

What is the InChIKey of (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-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 LGYZVBNUQQQDKV-YRCIORMHSA-N. The full InChI is InChI=1S/C37H49N7O7S/c1-6-18-44-20-14-27(41-44)29-22-31(26-12-13-30(50-5)24(2)32(26)38-29)51-21-15-28-33(45)40-37(34(46)42-52(48,49)36(3)16-17-36)23-25(37)11-9-7-8-10-19-43(4)35(47)39-28/h9,11-14,20,22,25,28H,6-8,10,15-19,21,23H2,1-5H3,(H,39,47)(H,40,45)(H,42,46)/b11-9-/t25?,28?,37-/m1/s1.

What are the key properties of (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-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-propylpyrazol-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 735.91 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-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 25206592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).