1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione

C18H29N5O2 — CID 99785397

About 1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione

1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione (PubChem CID 99785397) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione
• PubChem CID: 99785397
• Molecular Formula: C18H29N5O2
• Molecular Weight: 347.46 g/mol
• Exact Mass: 347.23
• IUPAC Name: 1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione
• SMILES: CC1CCN(C(=O)C(=O)N2CCCN(Cc3cnn(C)c3)CC2)CC1
• InChI: InChI=1S/C18H29N5O2/c1-15-4-8-23(9-5-15)18(25)17(24)22-7-3-6-21(10-11-22)14-16-12-19-20(2)13-16/h12-13,15H,3-11,14H2,1-2H3
• InChIKey: NYUWNDFTZGLSQV-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.46
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione (CID 99785397) is 1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione is CC1CCN(C(=O)C(=O)N2CCCN(Cc3cnn(C)c3)CC2)CC1.

What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione?

The InChIKey is NYUWNDFTZGLSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-15-4-8-23(9-5-15)18(25)17(24)22-7-3-6-21(10-11-22)14-16-12-19-20(2)13-16/h12-13,15H,3-11,14H2,1-2H3.

What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione?

1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione has a molecular weight of 347.46 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione is sourced from PubChem (CID 99785397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).