N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride

C25H34Cl2N4O2 — CID 172911962

About N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride

N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride (PubChem CID 172911962) has the molecular formula C25H34Cl2N4O2 and a molecular weight of 493.48 g/mol. Its IUPAC name is N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride
• PubChem CID: 172911962
• Molecular Formula: C25H34Cl2N4O2
• Molecular Weight: 493.48 g/mol
• Exact Mass: 492.21
• IUPAC Name: N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride
• SMILES: Cl.Cl.O=C(NCc1ccccc1)C1CCN(Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1
• InChI: InChI=1S/C25H32N4O2.2ClH/c30-24(27-14-18-4-2-1-3-5-18)20-8-10-28(11-9-20)17-21-6-7-23-22-12-19(13-26-15-22)16-29(23)25(21)31;;/h1-7,19-20,22,26H,8-17H2,(H,27,30);2*1H/t19-,22+;;/m0../s1
• InChIKey: MRYYQJTZGMUQLK-LAPXUXECSA-N
• XLogP: 2.93
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.48
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride?

The IUPAC name of N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride (CID 172911962) is N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride.

What is the SMILES notation for N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride?

The canonical SMILES for N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NCc1ccccc1)C1CCN(Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1.

What is the InChIKey of N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride?

The InChIKey is MRYYQJTZGMUQLK-LAPXUXECSA-N. The full InChI is InChI=1S/C25H32N4O2.2ClH/c30-24(27-14-18-4-2-1-3-5-18)20-8-10-28(11-9-20)17-21-6-7-23-22-12-19(13-26-15-22)16-29(23)25(21)31;;/h1-7,19-20,22,26H,8-17H2,(H,27,30);2*1H/t19-,22+;;/m0../s1.

What are the key properties of N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride?

N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride has a molecular weight of 493.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 172911962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).