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

C27H34N2O5 — CID 69366742

IUPAC[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid
SMILESCCCCOc1c(N(C)C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C27H34N2O5/c1-6-7-15-33-23-22-16-20(34-17-19-11-9-8-10-12-19)13-14-21(22)25(30)29(18-27(2,3)4)24(23)28(5)26(31)32/h8-14,16H,6-7,15,17-18H2,1-5H3,(H,31,32)
InChIKeyYPCKGHOCYFBPNE-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.92
Rot. Bonds9

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

[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid (PubChem CID 69366742) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid
PubChem CID69366742
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid
SMILESCCCCOc1c(N(C)C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C27H34N2O5/c1-6-7-15-33-23-22-16-20(34-17-19-11-9-8-10-12-19)13-14-21(22)25(30)29(18-27(2,3)4)24(23)28(5)26(31)32/h8-14,16H,6-7,15,17-18H2,1-5H3,(H,31,32)
InChIKeyYPCKGHOCYFBPNE-UHFFFAOYSA-N
XLogP5.92
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid with MolForge

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Related Compounds

[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid
CID 69363736
[6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid
CID 69363377
[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid
CID 87799509
tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate
CID 91038498
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride
CID 22175348
tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate
CID 90776712
2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid
CID 22176362
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139717135
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
tert-butyl N-[2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-1-oxoisoquinolin-3-yl]-N-methylcarbamate
CID 91492194

Frequently Asked Questions

What is the IUPAC name of [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid?
The IUPAC name of [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid (CID 69366742) is [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid?
The canonical SMILES for [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid is CCCCOc1c(N(C)C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid?
The InChIKey is YPCKGHOCYFBPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-6-7-15-33-23-22-16-20(34-17-19-11-9-8-10-12-19)13-14-21(22)25(30)29(18-27(2,3)4)24(23)28(5)26(31)32/h8-14,16H,6-7,15,17-18H2,1-5H3,(H,31,32).
What are the key properties of [4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid?
[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid has a molecular weight of 466.58 g/mol, XLogP of 5.92, 9 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)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 69366742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).