[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid

C23H34N2O5 — CID 69363736

IUPAC[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid
SMILESCCCCOc1c(N(C)C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(OCCC)cc12
InChIInChI=1S/C23H34N2O5/c1-7-9-13-30-19-18-14-16(29-12-8-2)10-11-17(18)21(26)25(15-23(3,4)5)20(19)24(6)22(27)28/h10-11,14H,7-9,12-13,15H2,1-6H3,(H,27,28)
InChIKeyUEWCTLYVMJKCNE-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.13
Rot. Bonds9

About [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid

[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid (PubChem CID 69363736) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid
PubChem CID69363736
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid
SMILESCCCCOc1c(N(C)C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(OCCC)cc12
InChIInChI=1S/C23H34N2O5/c1-7-9-13-30-19-18-14-16(29-12-8-2)10-11-17(18)21(26)25(15-23(3,4)5)20(19)24(6)22(27)28/h10-11,14H,7-9,12-13,15H2,1-6H3,(H,27,28)
InChIKeyUEWCTLYVMJKCNE-UHFFFAOYSA-N
XLogP5.13
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid?
The IUPAC name of [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid (CID 69363736) is [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid?
The canonical SMILES for [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid is CCCCOc1c(N(C)C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(OCCC)cc12.
What is the InChIKey of [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid?
The InChIKey is UEWCTLYVMJKCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-7-9-13-30-19-18-14-16(29-12-8-2)10-11-17(18)21(26)25(15-23(3,4)5)20(19)24(6)22(27)28/h10-11,14H,7-9,12-13,15H2,1-6H3,(H,27,28).
What are the key properties of [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid?
[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid has a molecular weight of 418.53 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 69363736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).