(10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C33H33N5O3 — CID 163998683

About (10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 163998683) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is (10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

• Compound Name: (10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
• PubChem CID: 163998683
• Molecular Formula: C33H33N5O3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.26
• IUPAC Name: (10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
• SMILES: C[C@@H]1C2C3C(=O)N(c4cccc5ccccc45)C(=O)N3C1CN2C(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1
• InChI: InChI=1S/C33H33N5O3/c1-20-26-19-35(30(39)25-17-27(33(2,3)4)34-36(25)18-21-11-6-5-7-12-21)28(20)29-31(40)38(32(41)37(26)29)24-16-10-14-22-13-8-9-15-23(22)24/h5-17,20,26,28-29H,18-19H2,1-4H3/t20-,26?,28?,29?/m0/s1
• InChIKey: UGZPUVWMOLZSIN-KSAAOFHCSA-N
• XLogP: 5.06
• TPSA: 78.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?

The IUPAC name of (10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 163998683) is (10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

What is the SMILES notation for (10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?

The canonical SMILES for (10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is C[C@@H]1C2C3C(=O)N(c4cccc5ccccc45)C(=O)N3C1CN2C(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1.

What is the InChIKey of (10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?

The InChIKey is UGZPUVWMOLZSIN-KSAAOFHCSA-N. The full InChI is InChI=1S/C33H33N5O3/c1-20-26-19-35(30(39)25-17-27(33(2,3)4)34-36(25)18-21-11-6-5-7-12-21)28(20)29-31(40)38(32(41)37(26)29)24-16-10-14-22-13-8-9-15-23(22)24/h5-17,20,26,28-29H,18-19H2,1-4H3/t20-,26?,28?,29?/m0/s1.

What are the key properties of (10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?

(10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 547.66 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-10-methyl-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 163998683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).