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

C32H39ClN6O6 — CID 68957066

About (12Z)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 68957066) has the molecular formula C32H39ClN6O6 and a molecular weight of 639.15 g/mol. Its IUPAC name is (12Z)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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: 68957066
• Molecular Formula: C32H39ClN6O6
• Molecular Weight: 639.15 g/mol
• Exact Mass: 638.26
• IUPAC Name: (12Z)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
• SMILES: COc1ccc2c(OCCC3NC(=O)N(C)CCCC/C=C\C4CC4(C(=O)O)NC3=O)cc(-n3ccc(C(C)C)n3)nc2c1Cl
• InChI: InChI=1S/C32H39ClN6O6/c1-19(2)22-12-15-39(37-22)26-17-25(21-10-11-24(44-4)27(33)28(21)35-26)45-16-13-23-29(40)36-32(30(41)42)18-20(32)9-7-5-6-8-14-38(3)31(43)34-23/h7,9-12,15,17,19-20,23H,5-6,8,13-14,16,18H2,1-4H3,(H,34,43)(H,36,40)(H,41,42)/b9-7-
• InChIKey: IEODCRHEQFPZDZ-CLFYSBASSA-N
• XLogP: 4.68
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.15
LogP ≤ 5	4.68
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-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid (CID 68957066) is (12Z)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid is COc1ccc2c(OCCC3NC(=O)N(C)CCCC/C=C\C4CC4(C(=O)O)NC3=O)cc(-n3ccc(C(C)C)n3)nc2c1Cl.

What is the InChIKey of (12Z)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 IEODCRHEQFPZDZ-CLFYSBASSA-N. The full InChI is InChI=1S/C32H39ClN6O6/c1-19(2)22-12-15-39(37-22)26-17-25(21-10-11-24(44-4)27(33)28(21)35-26)45-16-13-23-29(40)36-32(30(41)42)18-20(32)9-7-5-6-8-14-38(3)31(43)34-23/h7,9-12,15,17,19-20,23H,5-6,8,13-14,16,18H2,1-4H3,(H,34,43)(H,36,40)(H,41,42)/b9-7-.

What are the key properties of (12Z)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 639.15 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 68957066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).