methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate

C61H74N6O12 — CID 159500581

About methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate

methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate (PubChem CID 159500581) has the molecular formula C61H74N6O12 and a molecular weight of 1083.29 g/mol. Its IUPAC name is methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate
• PubChem CID: 159500581
• Molecular Formula: C61H74N6O12
• Molecular Weight: 1083.29 g/mol
• Exact Mass: 1082.54
• IUPAC Name: methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate
• SMILES: COC(=O)c1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)OC(C)(C)C)CC2)c2cc(C)ccc12.COC(=O)c1cc(=O)n(CCN2CCC(NCc3ccc4c(c3)OCCO4)CC2)c2cc(C)ccc12
• InChI: InChI=1S/C33H41N3O7.C28H33N3O5/c1-22-6-8-25-26(31(38)40-5)20-30(37)35(27(25)18-22)15-14-34-12-10-24(11-13-34)36(32(39)43-33(2,3)4)21-23-7-9-28-29(19-23)42-17-16-41-28;1-19-3-5-22-23(28(33)34-2)17-27(32)31(24(22)15-19)12-11-30-9-7-21(8-10-30)29-18-20-4-6-25-26(16-20)36-14-13-35-25/h6-9,18-20,24H,10-17,21H2,1-5H3;3-6,15-17,21,29H,7-14,18H2,1-2H3
• InChIKey: LZILOPUNNLDTTI-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 181.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.29
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate?

The IUPAC name of methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate (CID 159500581) is methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate?

The canonical SMILES for methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate is COC(=O)c1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)OC(C)(C)C)CC2)c2cc(C)ccc12.COC(=O)c1cc(=O)n(CCN2CCC(NCc3ccc4c(c3)OCCO4)CC2)c2cc(C)ccc12.

What is the InChIKey of methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate?

The InChIKey is LZILOPUNNLDTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O7.C28H33N3O5/c1-22-6-8-25-26(31(38)40-5)20-30(37)35(27(25)18-22)15-14-34-12-10-24(11-13-34)36(32(39)43-33(2,3)4)21-23-7-9-28-29(19-23)42-17-16-41-28;1-19-3-5-22-23(28(33)34-2)17-27(32)31(24(22)15-19)12-11-30-9-7-21(8-10-30)29-18-20-4-6-25-26(16-20)36-14-13-35-25/h6-9,18-20,24H,10-17,21H2,1-5H3;3-6,15-17,21,29H,7-14,18H2,1-2H3.

What are the key properties of methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate?

methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate has a molecular weight of 1083.29 g/mol, XLogP of 7.89, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate is sourced from PubChem (CID 159500581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).