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

C21H28N2O5 — CID 87799509

IUPAC[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid
SMILESCCCCOc1c(N(C)C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(C=O)cc12
InChIInChI=1S/C21H28N2O5/c1-6-7-10-28-17-16-11-14(12-24)8-9-15(16)19(25)23(13-21(2,3)4)18(17)22(5)20(26)27/h8-9,11-12H,6-7,10,13H2,1-5H3,(H,26,27)
InChIKeyJEMLGVQKSMQKJE-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.15
Rot. Bonds7

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

[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid (PubChem CID 87799509) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid
PubChem CID87799509
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid
SMILESCCCCOc1c(N(C)C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(C=O)cc12
InChIInChI=1S/C21H28N2O5/c1-6-7-10-28-17-16-11-14(12-24)8-9-15(16)19(25)23(13-21(2,3)4)18(17)22(5)20(26)27/h8-9,11-12H,6-7,10,13H2,1-5H3,(H,26,27)
InChIKeyJEMLGVQKSMQKJE-UHFFFAOYSA-N
XLogP4.15
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid?
The IUPAC name of [4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid (CID 87799509) is [4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid?
The canonical SMILES for [4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid is CCCCOc1c(N(C)C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(C=O)cc12.
What is the InChIKey of [4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid?
The InChIKey is JEMLGVQKSMQKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-6-7-10-28-17-16-11-14(12-24)8-9-15(16)19(25)23(13-21(2,3)4)18(17)22(5)20(26)27/h8-9,11-12H,6-7,10,13H2,1-5H3,(H,26,27).
What are the key properties of [4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid?
[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid has a molecular weight of 388.46 g/mol, XLogP of 4.15, 7 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)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 87799509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).