[6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid

C22H24N4O4 — CID 69363548

IUPAC[6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
SMILESCC(C)Cn1c(CNC(=O)O)c(-c2ccccc2)c2cc(C(=O)NN)ccc2c1=O
InChIInChI=1S/C22H24N4O4/c1-13(2)12-26-18(11-24-22(29)30)19(14-6-4-3-5-7-14)17-10-15(20(27)25-23)8-9-16(17)21(26)28/h3-10,13,24H,11-12,23H2,1-2H3,(H,25,27)(H,29,30)
InChIKeyDUENBYOGPKNZEH-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.70
Rot. Bonds6

About [6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid

[6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid (PubChem CID 69363548) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is [6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
PubChem CID69363548
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name[6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
SMILESCC(C)Cn1c(CNC(=O)O)c(-c2ccccc2)c2cc(C(=O)NN)ccc2c1=O
InChIInChI=1S/C22H24N4O4/c1-13(2)12-26-18(11-24-22(29)30)19(14-6-4-3-5-7-14)17-10-15(20(27)25-23)8-9-16(17)21(26)28/h3-10,13,24H,11-12,23H2,1-2H3,(H,25,27)(H,29,30)
InChIKeyDUENBYOGPKNZEH-UHFFFAOYSA-N
XLogP2.70
TPSA126.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride
CID 22176017
[6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69364921
[6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69366681
[2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 22175566
tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175477
[4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
CID 69365059
9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175953
3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride
CID 22176334
3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid
CID 22176229
2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride
CID 22175932
tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175791
tert-butyl N-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175906

Frequently Asked Questions

What is the IUPAC name of [6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
The IUPAC name of [6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid (CID 69363548) is [6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid.
What is the SMILES notation for [6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
The canonical SMILES for [6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid is CC(C)Cn1c(CNC(=O)O)c(-c2ccccc2)c2cc(C(=O)NN)ccc2c1=O.
What is the InChIKey of [6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
The InChIKey is DUENBYOGPKNZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13(2)12-26-18(11-24-22(29)30)19(14-6-4-3-5-7-14)17-10-15(20(27)25-23)8-9-16(17)21(26)28/h3-10,13,24H,11-12,23H2,1-2H3,(H,25,27)(H,29,30).
What are the key properties of [6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
[6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid has a molecular weight of 408.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid is sourced from PubChem (CID 69363548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).