1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride

C25H40Cl2N4O — CID 154896845

About 1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride

1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride (PubChem CID 154896845) has the molecular formula C25H40Cl2N4O and a molecular weight of 483.53 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: 1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride
• PubChem CID: 154896845
• Molecular Formula: C25H40Cl2N4O
• Molecular Weight: 483.53 g/mol
• Exact Mass: 482.26
• IUPAC Name: 1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride
• SMILES: Cl.Cl.O=C(C1CCCN(C2CCN(C3Cc4ccccc4C3)CC2)C1)N1CCCNCC1
• InChI: InChI=1S/C25H38N4O.2ClH/c30-25(28-13-4-10-26-11-16-28)22-7-3-12-29(19-22)23-8-14-27(15-9-23)24-17-20-5-1-2-6-21(20)18-24;;/h1-2,5-6,22-24,26H,3-4,7-19H2;2*1H
• InChIKey: FIMSQMUWAPIFJB-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride?

The IUPAC name of 1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride (CID 154896845) is 1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride.

What is the SMILES notation for 1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride?

The canonical SMILES for 1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride is Cl.Cl.O=C(C1CCCN(C2CCN(C3Cc4ccccc4C3)CC2)C1)N1CCCNCC1.

What is the InChIKey of 1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride?

The InChIKey is FIMSQMUWAPIFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O.2ClH/c30-25(28-13-4-10-26-11-16-28)22-7-3-12-29(19-22)23-8-14-27(15-9-23)24-17-20-5-1-2-6-21(20)18-24;;/h1-2,5-6,22-24,26H,3-4,7-19H2;2*1H.

What are the key properties of 1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride?

1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride has a molecular weight of 483.53 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-diazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 154896845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).