[(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid

C29H31N5O5 — CID 90096736

About [(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid

[(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid (PubChem CID 90096736) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is [(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
• PubChem CID: 90096736
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: [(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
• SMILES: CC(=O)N1c2ccc(-c3cnn(CCN4C(=O)c5ccccc5C4=O)c3)cc2[C@H](N(C(=O)O)C(C)C)C[C@@H]1C
• InChI: InChI=1S/C29H31N5O5/c1-17(2)33(29(38)39)26-13-18(3)34(19(4)35)25-10-9-20(14-24(25)26)21-15-30-31(16-21)11-12-32-27(36)22-7-5-6-8-23(22)28(32)37/h5-10,14-18,26H,11-13H2,1-4H3,(H,38,39)/t18-,26+/m0/s1
• InChIKey: IWIBYALPABEDML-HFJWLAOPSA-N
• XLogP: 4.42
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?

The IUPAC name of [(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid (CID 90096736) is [(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?

The canonical SMILES for [(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid is CC(=O)N1c2ccc(-c3cnn(CCN4C(=O)c5ccccc5C4=O)c3)cc2[C@H](N(C(=O)O)C(C)C)C[C@@H]1C.

What is the InChIKey of [(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?

The InChIKey is IWIBYALPABEDML-HFJWLAOPSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-17(2)33(29(38)39)26-13-18(3)34(19(4)35)25-10-9-20(14-24(25)26)21-15-30-31(16-21)11-12-32-27(36)22-7-5-6-8-23(22)28(32)37/h5-10,14-18,26H,11-13H2,1-4H3,(H,38,39)/t18-,26+/m0/s1.

What are the key properties of [(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?

[(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid has a molecular weight of 529.60 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 90096736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).