1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride

C28H35ClN4O5 — CID 67539031

About 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride

1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride (PubChem CID 67539031) has the molecular formula C28H35ClN4O5 and a molecular weight of 543.06 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride
• PubChem CID: 67539031
• Molecular Formula: C28H35ClN4O5
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.23
• IUPAC Name: 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride
• SMILES: CNC(=O)c1cc(OC)cc2c1ccc(=O)n2CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1.Cl
• InChI: InChI=1S/C28H34N4O5.ClH/c1-29-28(34)23-16-21(35-2)17-24-22(23)4-6-27(33)32(24)12-11-31-9-7-20(8-10-31)30-18-19-3-5-25-26(15-19)37-14-13-36-25;/h3-6,15-17,20,30H,7-14,18H2,1-2H3,(H,29,34);1H
• InChIKey: GFWRDNVOMWBOKK-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride?

The IUPAC name of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride (CID 67539031) is 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride.

What is the SMILES notation for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride?

The canonical SMILES for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride is CNC(=O)c1cc(OC)cc2c1ccc(=O)n2CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1.Cl.

What is the InChIKey of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride?

The InChIKey is GFWRDNVOMWBOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5.ClH/c1-29-28(34)23-16-21(35-2)17-24-22(23)4-6-27(33)32(24)12-11-31-9-7-20(8-10-31)30-18-19-3-5-25-26(15-19)37-14-13-36-25;/h3-6,15-17,20,30H,7-14,18H2,1-2H3,(H,29,34);1H.

What are the key properties of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride?

1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride has a molecular weight of 543.06 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride is sourced from PubChem (CID 67539031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).