[6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid

C20H26Cl2N2O4 — CID 69364026

IUPAC[6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid
SMILESCCCCCOc1c(N(C)C(=O)O)n(CC(C)C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C20H26Cl2N2O4/c1-5-6-7-8-28-17-13-9-15(21)16(22)10-14(13)19(25)24(11-12(2)3)18(17)23(4)20(26)27/h9-10,12H,5-8,11H2,1-4H3,(H,26,27)
InChIKeySBLCBUREJDQGNG-UHFFFAOYSA-N
MW429.34 g/mol
LogP5.65
Rot. Bonds8

About [6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid

[6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid (PubChem CID 69364026) has the molecular formula C20H26Cl2N2O4 and a molecular weight of 429.34 g/mol. Its IUPAC name is [6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid
PubChem CID69364026
Molecular FormulaC20H26Cl2N2O4
Molecular Weight429.34 g/mol
Exact Mass428.13
IUPAC Name[6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid
SMILESCCCCCOc1c(N(C)C(=O)O)n(CC(C)C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C20H26Cl2N2O4/c1-5-6-7-8-28-17-13-9-15(21)16(22)10-14(13)19(25)24(11-12(2)3)18(17)23(4)20(26)27/h9-10,12H,5-8,11H2,1-4H3,(H,26,27)
InChIKeySBLCBUREJDQGNG-UHFFFAOYSA-N
XLogP5.65
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid
CID 87799182
[6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid
CID 69363377
[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid
CID 69363736
[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid
CID 87799509
2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid
CID 22176025
[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid
CID 69366742
3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one
CID 22175416
4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one
CID 22176120
3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride
CID 22175282
3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide
CID 22175586
4-butoxy-6,7-dichloro-3-(1-hydroxybutyl)-2-methylisoquinolin-1-one
CID 22175866
6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one
CID 22176113

Frequently Asked Questions

What is the IUPAC name of [6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid?
The IUPAC name of [6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid (CID 69364026) is [6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid?
The canonical SMILES for [6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid is CCCCCOc1c(N(C)C(=O)O)n(CC(C)C)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of [6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid?
The InChIKey is SBLCBUREJDQGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O4/c1-5-6-7-8-28-17-13-9-15(21)16(22)10-14(13)19(25)24(11-12(2)3)18(17)23(4)20(26)27/h9-10,12H,5-8,11H2,1-4H3,(H,26,27).
What are the key properties of [6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid?
[6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid has a molecular weight of 429.34 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dichloro-2-(2-methylpropyl)-1-oxo-4-pentoxyisoquinolin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 69364026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).