1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride

C28H36ClN3O3 — CID 67539574

About 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride

1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride (PubChem CID 67539574) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride
• PubChem CID: 67539574
• Molecular Formula: C28H36ClN3O3
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.24
• IUPAC Name: 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride
• SMILES: CC(C)c1ccc2c(ccc(=O)n2CCN2CCC(NCc3ccc4c(c3)OCCO4)CC2)c1.Cl
• InChI: InChI=1S/C28H35N3O3.ClH/c1-20(2)22-4-6-25-23(18-22)5-8-28(32)31(25)14-13-30-11-9-24(10-12-30)29-19-21-3-7-26-27(17-21)34-16-15-33-26;/h3-8,17-18,20,24,29H,9-16,19H2,1-2H3;1H
• InChIKey: XELDKZZXAQOOIB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride?

The IUPAC name of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride (CID 67539574) is 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride.

What is the SMILES notation for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride?

The canonical SMILES for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride is CC(C)c1ccc2c(ccc(=O)n2CCN2CCC(NCc3ccc4c(c3)OCCO4)CC2)c1.Cl.

What is the InChIKey of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride?

The InChIKey is XELDKZZXAQOOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3.ClH/c1-20(2)22-4-6-25-23(18-22)5-8-28(32)31(25)14-13-30-11-9-24(10-12-30)29-19-21-3-7-26-27(17-21)34-16-15-33-26;/h3-8,17-18,20,24,29H,9-16,19H2,1-2H3;1H.

What are the key properties of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride?

1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride has a molecular weight of 498.07 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one;hydrochloride is sourced from PubChem (CID 67539574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).