[6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid

C21H29N3O6 — CID 69364695

IUPAC[6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
SMILESCCCCOc1c(CNC(=O)O)n(CC(C)C)c(=O)c2ccc(OCC(N)=O)cc12
InChIInChI=1S/C21H29N3O6/c1-4-5-8-29-19-16-9-14(30-12-18(22)25)6-7-15(16)20(26)24(11-13(2)3)17(19)10-23-21(27)28/h6-7,9,13,23H,4-5,8,10-12H2,1-3H3,(H2,22,25)(H,27,28)
InChIKeyKFHFJHMDMDZYFI-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.47
Rot. Bonds11

About [6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid

[6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid (PubChem CID 69364695) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is [6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
PubChem CID69364695
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name[6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
SMILESCCCCOc1c(CNC(=O)O)n(CC(C)C)c(=O)c2ccc(OCC(N)=O)cc12
InChIInChI=1S/C21H29N3O6/c1-4-5-8-29-19-16-9-14(30-12-18(22)25)6-7-15(16)20(26)24(11-13(2)3)17(19)10-23-21(27)28/h6-7,9,13,23H,4-5,8,10-12H2,1-3H3,(H2,22,25)(H,27,28)
InChIKeyKFHFJHMDMDZYFI-UHFFFAOYSA-N
XLogP2.47
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid?
The IUPAC name of [6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid (CID 69364695) is [6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid.
What is the SMILES notation for [6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid?
The canonical SMILES for [6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid is CCCCOc1c(CNC(=O)O)n(CC(C)C)c(=O)c2ccc(OCC(N)=O)cc12.
What is the InChIKey of [6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid?
The InChIKey is KFHFJHMDMDZYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-4-5-8-29-19-16-9-14(30-12-18(22)25)6-7-15(16)20(26)24(11-13(2)3)17(19)10-23-21(27)28/h6-7,9,13,23H,4-5,8,10-12H2,1-3H3,(H2,22,25)(H,27,28).
What are the key properties of [6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid?
[6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid has a molecular weight of 419.48 g/mol, XLogP of 2.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid is sourced from PubChem (CID 69364695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).