(12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid

C33H42N6O6 — CID 68957822

About (12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid

(12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid (PubChem CID 68957822) has the molecular formula C33H42N6O6 and a molecular weight of 618.74 g/mol. Its IUPAC name is (12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
• PubChem CID: 68957822
• Molecular Formula: C33H42N6O6
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.32
• IUPAC Name: (12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
• SMILES: CCCn1cc(-c2cc(OCCC3NC(=O)N(C)CCCC/C=C\C4CC4(C(=O)O)NC3=O)c3ccc(OC)c(C)c3n2)cn1
• InChI: InChI=1S/C33H42N6O6/c1-5-14-39-20-22(19-34-39)26-17-28(24-11-12-27(44-4)21(2)29(24)35-26)45-16-13-25-30(40)37-33(31(41)42)18-23(33)10-8-6-7-9-15-38(3)32(43)36-25/h8,10-12,17,19-20,23,25H,5-7,9,13-16,18H2,1-4H3,(H,36,43)(H,37,40)(H,41,42)/b10-8-
• InChIKey: XPXAGHQQUAHGMW-NTMALXAHSA-N
• XLogP: 4.30
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?

The IUPAC name of (12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid (CID 68957822) is (12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid.

What is the SMILES notation for (12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?

The canonical SMILES for (12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid is CCCn1cc(-c2cc(OCCC3NC(=O)N(C)CCCC/C=C\C4CC4(C(=O)O)NC3=O)c3ccc(OC)c(C)c3n2)cn1.

What is the InChIKey of (12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?

The InChIKey is XPXAGHQQUAHGMW-NTMALXAHSA-N. The full InChI is InChI=1S/C33H42N6O6/c1-5-14-39-20-22(19-34-39)26-17-28(24-11-12-27(44-4)21(2)29(24)35-26)45-16-13-25-30(40)37-33(31(41)42)18-23(33)10-8-6-7-9-15-38(3)32(43)36-25/h8,10-12,17,19-20,23,25H,5-7,9,13-16,18H2,1-4H3,(H,36,43)(H,37,40)(H,41,42)/b10-8-.

What are the key properties of (12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?

(12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid has a molecular weight of 618.74 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid is sourced from PubChem (CID 68957822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).