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

C20H29N3O4 — CID 69363377

IUPAC[6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid
SMILESCCCCOc1c(N(C)C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(N)cc12
InChIInChI=1S/C20H29N3O4/c1-6-7-10-27-16-15-11-13(21)8-9-14(15)18(24)23(12-20(2,3)4)17(16)22(5)19(25)26/h8-9,11H,6-7,10,12,21H2,1-5H3,(H,25,26)
InChIKeySMMXPJIKECIJEB-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.92
Rot. Bonds6

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

[6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid (PubChem CID 69363377) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is [6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid
PubChem CID69363377
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name[6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid
SMILESCCCCOc1c(N(C)C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(N)cc12
InChIInChI=1S/C20H29N3O4/c1-6-7-10-27-16-15-11-13(21)8-9-14(15)18(24)23(12-20(2,3)4)17(16)22(5)19(25)26/h8-9,11H,6-7,10,12,21H2,1-5H3,(H,25,26)
InChIKeySMMXPJIKECIJEB-UHFFFAOYSA-N
XLogP3.92
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid?
The IUPAC name of [6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid (CID 69363377) is [6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid?
The canonical SMILES for [6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid is CCCCOc1c(N(C)C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(N)cc12.
What is the InChIKey of [6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid?
The InChIKey is SMMXPJIKECIJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-6-7-10-27-16-15-11-13(21)8-9-14(15)18(24)23(12-20(2,3)4)17(16)22(5)19(25)26/h8-9,11H,6-7,10,12,21H2,1-5H3,(H,25,26).
What are the key properties of [6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid?
[6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid has a molecular weight of 375.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 69363377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).