(4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid

C18H23ClN2O4 — CID 69367368

IUPAC(4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid
SMILESCCCCOc1c(CNC(=O)O)n(CCC)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C18H23ClN2O4/c1-3-5-9-25-16-14-10-12(19)6-7-13(14)17(22)21(8-4-2)15(16)11-20-18(23)24/h6-7,10,20H,3-5,8-9,11H2,1-2H3,(H,23,24)
InChIKeyQSZOFQPAJHACGB-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.01
Rot. Bonds8

About (4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid

(4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid (PubChem CID 69367368) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is (4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid.

Molecular Properties

Compound Name(4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid
PubChem CID69367368
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name(4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid
SMILESCCCCOc1c(CNC(=O)O)n(CCC)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C18H23ClN2O4/c1-3-5-9-25-16-14-10-12(19)6-7-13(14)17(22)21(8-4-2)15(16)11-20-18(23)24/h6-7,10,20H,3-5,8-9,11H2,1-2H3,(H,23,24)
InChIKeyQSZOFQPAJHACGB-UHFFFAOYSA-N
XLogP4.01
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
CID 69364695
3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one
CID 22175470
3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one;hydrochloride
CID 22175469
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 86592068
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175856
tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175967
tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22176271
methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate
CID 22176156
3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide
CID 22175586
2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione
CID 22176021
tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate
CID 22175299
4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one
CID 22176120

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid?
The IUPAC name of (4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid (CID 69367368) is (4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid.
What is the SMILES notation for (4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid?
The canonical SMILES for (4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid is CCCCOc1c(CNC(=O)O)n(CCC)c(=O)c2ccc(Cl)cc12.
What is the InChIKey of (4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid?
The InChIKey is QSZOFQPAJHACGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-3-5-9-25-16-14-10-12(19)6-7-13(14)17(22)21(8-4-2)15(16)11-20-18(23)24/h6-7,10,20H,3-5,8-9,11H2,1-2H3,(H,23,24).
What are the key properties of (4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid?
(4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid has a molecular weight of 366.85 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid is sourced from PubChem (CID 69367368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).