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

C28H35N3O3 — CID 59398053

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

1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one (PubChem CID 59398053) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 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.

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
• PubChem CID: 59398053
• Molecular Formula: C28H35N3O3
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.27
• IUPAC Name: 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one
• SMILES: CC(C)c1ccc2c(ccc(=O)n2CCN2CCC(NCc3ccc4c(c3)OCCO4)CC2)c1
• InChI: InChI=1S/C28H35N3O3/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
• InChIKey: BGLWHVAOCBFDOV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	4.15
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?

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 (CID 59398053) is 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one.

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?

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 is CC(C)c1ccc2c(ccc(=O)n2CCN2CCC(NCc3ccc4c(c3)OCCO4)CC2)c1.

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?

The InChIKey is BGLWHVAOCBFDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/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.

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?

1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-propan-2-ylquinolin-2-one has a molecular weight of 461.61 g/mol, XLogP of 4.15, 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 is sourced from PubChem (CID 59398053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).