(1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H28N4O2 — CID 7155703

About (1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7155703) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7155703
• Molecular Formula: C19H28N4O2
• Molecular Weight: 344.46 g/mol
• Exact Mass: 344.22
• IUPAC Name: (1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC3CCN(C)CC3)c(=O)n1C2
• InChI: InChI=1S/C19H28N4O2/c1-13(24)22-10-14-9-15(12-22)18-4-3-17(19(25)23(18)11-14)20-16-5-7-21(2)8-6-16/h3-4,14-16,20H,5-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: DYZKWTYEEOJYHQ-LSDHHAIUSA-N
• XLogP: 1.32
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.46
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7155703) is (1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC3CCN(C)CC3)c(=O)n1C2.

What is the InChIKey of (1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is DYZKWTYEEOJYHQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13(24)22-10-14-9-15(12-22)18-4-3-17(19(25)23(18)11-14)20-16-5-7-21(2)8-6-16/h3-4,14-16,20H,5-12H2,1-2H3/t14-,15+/m0/s1.

What are the key properties of (1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 344.46 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7155703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).