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

C36H47N3O7 — CID 59398232

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

butyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-4-methyl-2-oxoquinoline-7-carboxylate (PubChem CID 59398232) has the molecular formula C36H47N3O7 and a molecular weight of 633.79 g/mol. Its IUPAC name is butyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-4-methyl-2-oxoquinoline-7-carboxylate.

Molecular Properties

• Compound Name: butyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-4-methyl-2-oxoquinoline-7-carboxylate
• PubChem CID: 59398232
• Molecular Formula: C36H47N3O7
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.34
• IUPAC Name: butyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-4-methyl-2-oxoquinoline-7-carboxylate
• SMILES: CCCCOC(=O)c1ccc2c(C)cc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1
• InChI: InChI=1S/C36H47N3O7/c1-6-7-18-45-34(41)27-9-10-29-25(2)21-33(40)38(30(29)23-27)17-16-37-14-12-28(13-15-37)39(35(42)46-36(3,4)5)24-26-8-11-31-32(22-26)44-20-19-43-31/h8-11,21-23,28H,6-7,12-20,24H2,1-5H3
• InChIKey: GILZZDXBEMVTDN-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 99.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-4-methyl-2-oxoquinoline-7-carboxylate (CID 59398232) is butyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-4-methyl-2-oxoquinoline-7-carboxylate.

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

The canonical SMILES for butyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-4-methyl-2-oxoquinoline-7-carboxylate is CCCCOC(=O)c1ccc2c(C)cc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1.

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

The InChIKey is GILZZDXBEMVTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O7/c1-6-7-18-45-34(41)27-9-10-29-25(2)21-33(40)38(30(29)23-27)17-16-37-14-12-28(13-15-37)39(35(42)46-36(3,4)5)24-26-8-11-31-32(22-26)44-20-19-43-31/h8-11,21-23,28H,6-7,12-20,24H2,1-5H3.

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

butyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-4-methyl-2-oxoquinoline-7-carboxylate has a molecular weight of 633.79 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-4-methyl-2-oxoquinoline-7-carboxylate is sourced from PubChem (CID 59398232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).