(1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

C17H26ClN3O2 — CID 44667928

About (1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

(1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 44667928) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is (1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

• Compound Name: (1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
• PubChem CID: 44667928
• Molecular Formula: C17H26ClN3O2
• Molecular Weight: 339.87 g/mol
• Exact Mass: 339.17
• IUPAC Name: (1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
• SMILES: CCC(C)[C@H](N)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.Cl
• InChI: InChI=1S/C17H25N3O2.ClH/c1-3-11(2)16(18)17(22)19-8-12-7-13(10-19)14-5-4-6-15(21)20(14)9-12;/h4-6,11-13,16H,3,7-10,18H2,1-2H3;1H/t11?,12-,13+,16+;/m1./s1
• InChIKey: JAYQNFWOWUJNHY-GYXMMCIESA-N
• XLogP: 1.59
• TPSA: 68.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.87
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The IUPAC name of (1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (CID 44667928) is (1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

What is the SMILES notation for (1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The canonical SMILES for (1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is CCC(C)[C@H](N)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.Cl.

What is the InChIKey of (1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The InChIKey is JAYQNFWOWUJNHY-GYXMMCIESA-N. The full InChI is InChI=1S/C17H25N3O2.ClH/c1-3-11(2)16(18)17(22)19-8-12-7-13(10-19)14-5-4-6-15(21)20(14)9-12;/h4-6,11-13,16H,3,7-10,18H2,1-2H3;1H/t11?,12-,13+,16+;/m1./s1.

What are the key properties of (1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

(1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 44667928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).