5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile

C32H29N7O3 — CID 23599302

About 5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile

5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile (PubChem CID 23599302) has the molecular formula C32H29N7O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is 5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
• PubChem CID: 23599302
• Molecular Formula: C32H29N7O3
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.23
• IUPAC Name: 5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
• SMILES: CC(C)(C)c1cc(C(=O)N2CC3CC2C2C(=O)N(c4ccc(C#N)c5ncccc45)C(=O)N32)n(Cc2ccccc2)n1
• InChI: InChI=1S/C32H29N7O3/c1-32(2,3)26-15-25(37(35-26)17-19-8-5-4-6-9-19)29(40)36-18-21-14-24(36)28-30(41)39(31(42)38(21)28)23-12-11-20(16-33)27-22(23)10-7-13-34-27/h4-13,15,21,24,28H,14,17-18H2,1-3H3
• InChIKey: RPGSSNBRUIRNSI-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 115.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile?

The IUPAC name of 5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile (CID 23599302) is 5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile.

What is the SMILES notation for 5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile?

The canonical SMILES for 5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile is CC(C)(C)c1cc(C(=O)N2CC3CC2C2C(=O)N(c4ccc(C#N)c5ncccc45)C(=O)N32)n(Cc2ccccc2)n1.

What is the InChIKey of 5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile?

The InChIKey is RPGSSNBRUIRNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O3/c1-32(2,3)26-15-25(37(35-26)17-19-8-5-4-6-9-19)29(40)36-18-21-14-24(36)28-30(41)39(31(42)38(21)28)23-12-11-20(16-33)27-22(23)10-7-13-34-27/h4-13,15,21,24,28H,14,17-18H2,1-3H3.

What are the key properties of 5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile?

5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile has a molecular weight of 559.63 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 23599302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).