(1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C21H24N4O3 — CID 155495909

About (1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155495909) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

• Compound Name: (1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
• PubChem CID: 155495909
• Molecular Formula: C21H24N4O3
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.18
• IUPAC Name: (1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
• SMILES: CCc1[nH]nc(C(=O)N2CC[C@@]34O[C@@H](c5ccccc5)CN3C(=O)C[C@@H]24)c1C
• InChI: InChI=1S/C21H24N4O3/c1-3-15-13(2)19(23-22-15)20(27)24-10-9-21-17(24)11-18(26)25(21)12-16(28-21)14-7-5-4-6-8-14/h4-8,16-17H,3,9-12H2,1-2H3,(H,22,23)/t16-,17-,21+/m1/s1
• InChIKey: WPJVDSJIYKZONJ-LZJOCLMNSA-N
• XLogP: 2.20
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

The IUPAC name of (1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155495909) is (1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

What is the SMILES notation for (1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

The canonical SMILES for (1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CCc1[nH]nc(C(=O)N2CC[C@@]34O[C@@H](c5ccccc5)CN3C(=O)C[C@@H]24)c1C.

What is the InChIKey of (1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

The InChIKey is WPJVDSJIYKZONJ-LZJOCLMNSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-15-13(2)19(23-22-15)20(27)24-10-9-21-17(24)11-18(26)25(21)12-16(28-21)14-7-5-4-6-8-14/h4-8,16-17H,3,9-12H2,1-2H3,(H,22,23)/t16-,17-,21+/m1/s1.

What are the key properties of (1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

(1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 380.45 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155495909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).