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

C17H26ClN3O2 — CID 131664942

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

(9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 131664942) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is (9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

• Compound Name: (9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
• PubChem CID: 131664942
• Molecular Formula: C17H26ClN3O2
• Molecular Weight: 339.87 g/mol
• Exact Mass: 339.17
• IUPAC Name: (9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
• SMILES: CC(C)C[C@@H](N)C(=O)N1CC2C[C@@H](C1)Cn1c2cccc1=O.Cl
• InChI: InChI=1S/C17H25N3O2.ClH/c1-11(2)6-14(18)17(22)19-8-12-7-13(10-19)15-4-3-5-16(21)20(15)9-12;/h3-5,11-14H,6-10,18H2,1-2H3;1H/t12-,13?,14+;/m0./s1
• InChIKey: UCUJIGGHQJZUKM-RGUZORGJSA-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 (9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The IUPAC name of (9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (CID 131664942) is (9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

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

The canonical SMILES for (9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is CC(C)C[C@@H](N)C(=O)N1CC2C[C@@H](C1)Cn1c2cccc1=O.Cl.

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

The InChIKey is UCUJIGGHQJZUKM-RGUZORGJSA-N. The full InChI is InChI=1S/C17H25N3O2.ClH/c1-11(2)6-14(18)17(22)19-8-12-7-13(10-19)15-4-3-5-16(21)20(15)9-12;/h3-5,11-14H,6-10,18H2,1-2H3;1H/t12-,13?,14+;/m0./s1.

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

(9S)-11-[(2R)-2-amino-4-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 (9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 131664942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).