methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate

C25H36N2O6 — CID 22176156

IUPACmethyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate
SMILESCCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)C)c(=O)c2ccc(C(=O)OC)cc12
InChIInChI=1S/C25H36N2O6/c1-8-9-12-32-21-19-13-17(23(29)31-7)10-11-18(19)22(28)27(15-16(2)3)20(21)14-26-24(30)33-25(4,5)6/h10-11,13,16H,8-9,12,14-15H2,1-7H3,(H,26,30)
InChIKeyKEBVAMQOPUMTKB-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.65
Rot. Bonds9

About methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate

methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate (PubChem CID 22176156) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate
PubChem CID22176156
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Namemethyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate
SMILESCCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)C)c(=O)c2ccc(C(=O)OC)cc12
InChIInChI=1S/C25H36N2O6/c1-8-9-12-32-21-19-13-17(23(29)31-7)10-11-18(19)22(28)27(15-16(2)3)20(21)14-26-24(30)33-25(4,5)6/h10-11,13,16H,8-9,12,14-15H2,1-7H3,(H,26,30)
InChIKeyKEBVAMQOPUMTKB-UHFFFAOYSA-N
XLogP4.65
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate?
The IUPAC name of methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate (CID 22176156) is methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate.
What is the SMILES notation for methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate?
The canonical SMILES for methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate is CCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)C)c(=O)c2ccc(C(=O)OC)cc12.
What is the InChIKey of methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate?
The InChIKey is KEBVAMQOPUMTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-8-9-12-32-21-19-13-17(23(29)31-7)10-11-18(19)22(28)27(15-16(2)3)20(21)14-26-24(30)33-25(4,5)6/h10-11,13,16H,8-9,12,14-15H2,1-7H3,(H,26,30).
What are the key properties of methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate?
methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate has a molecular weight of 460.57 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate is sourced from PubChem (CID 22176156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).