(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

C14H20ClN3O2 — CID 164643740

About (1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 164643740) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is (1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

• Compound Name: (1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
• PubChem CID: 164643740
• Molecular Formula: C14H20ClN3O2
• Molecular Weight: 297.79 g/mol
• Exact Mass: 297.12
• IUPAC Name: (1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
• SMILES: CNCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.Cl
• InChI: InChI=1S/C14H19N3O2.ClH/c1-15-6-14(19)16-7-10-5-11(9-16)12-3-2-4-13(18)17(12)8-10;/h2-4,10-11,15H,5-9H2,1H3;1H/t10-,11+;/m1./s1
• InChIKey: AZPNNFYIXVQJPP-DHXVBOOMSA-N
• XLogP: 0.44
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.79
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The IUPAC name of (1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (CID 164643740) is (1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

What is the SMILES notation for (1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The canonical SMILES for (1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is CNCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.Cl.

What is the InChIKey of (1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The InChIKey is AZPNNFYIXVQJPP-DHXVBOOMSA-N. The full InChI is InChI=1S/C14H19N3O2.ClH/c1-15-6-14(19)16-7-10-5-11(9-16)12-3-2-4-13(18)17(12)8-10;/h2-4,10-11,15H,5-9H2,1H3;1H/t10-,11+;/m1./s1.

What are the key properties of (1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride has a molecular weight of 297.79 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 164643740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).