(1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H29N3O2 — CID 50951679

About (1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 50951679) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 50951679
• Molecular Formula: C20H29N3O2
• Molecular Weight: 343.47 g/mol
• Exact Mass: 343.23
• IUPAC Name: (1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC(C)N1CCC(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)CC1
• InChI: InChI=1S/C20H29N3O2/c1-14(2)21-8-6-16(7-9-21)20(25)22-11-15-10-17(13-22)18-4-3-5-19(24)23(18)12-15/h3-5,14-17H,6-13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: GQFJKEUYBJWSJF-WBVHZDCISA-N
• XLogP: 1.91
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.47
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 50951679) is (1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)N1CCC(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)CC1.

What is the InChIKey of (1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is GQFJKEUYBJWSJF-WBVHZDCISA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14(2)21-8-6-16(7-9-21)20(25)22-11-15-10-17(13-22)18-4-3-5-19(24)23(18)12-15/h3-5,14-17H,6-13H2,1-2H3/t15-,17+/m1/s1.

What are the key properties of (1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 343.47 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 50951679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).