3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride

C21H26Cl2N4O2 — CID 22176017

IUPAC3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(=O)NN)ccc2c1=O.Cl.Cl
InChIInChI=1S/C21H24N4O2.2ClH/c1-13(2)12-25-18(11-22)19(14-6-4-3-5-7-14)17-10-15(20(26)24-23)8-9-16(17)21(25)27;;/h3-10,13H,11-12,22-23H2,1-2H3,(H,24,26);2*1H
InChIKeyYKVUPSSWGLQRFV-UHFFFAOYSA-N
MW437.37 g/mol
LogP3.23
Rot. Bonds5

About 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride

3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride (PubChem CID 22176017) has the molecular formula C21H26Cl2N4O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride
PubChem CID22176017
Molecular FormulaC21H26Cl2N4O2
Molecular Weight437.37 g/mol
Exact Mass436.14
IUPAC Name3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(=O)NN)ccc2c1=O.Cl.Cl
InChIInChI=1S/C21H24N4O2.2ClH/c1-13(2)12-25-18(11-22)19(14-6-4-3-5-7-14)17-10-15(20(26)24-23)8-9-16(17)21(25)27;;/h3-10,13H,11-12,22-23H2,1-2H3,(H,24,26);2*1H
InChIKeyYKVUPSSWGLQRFV-UHFFFAOYSA-N
XLogP3.23
TPSA103.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.23
H-Bond Donors ≤ 53
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-isobutyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-6-carboxamide
CID 9928326
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
N-[[4-(propylaminocarbamoyl)phenyl]methyl]naphthalene-2-carboxamide
CID 162517620
5-Methyl-3-[4-(Piperazin-1-Ylmethyl)phenyl]isoquinolin-1(2h)-One
CID 71737385
N-cyclopropyl-4'-(hydrazinocarbonyl)-6-methyl-1,1'-biphenyl-3-carboxamide
CID 11438287
(E)-3-[3-(aminomethyl)-2-isobutyl-1-oxo-4-phenyl-1,2-dihydro-6-isoquinolinyl]-2-propenamide hydrochloride
CID 22175492
3-(aminomethyl)-2-isobutyl-4-phenylisoquinolin-1(2H)-one
CID 22175639
N-butyl-N-[[4-(ethylaminocarbamoyl)phenyl]methyl]benzamide
CID 168149864
N-{2-[4-(3,4-dimethylbenzoyl)-1-piperazinyl]ethyl}-3,4-dimethylbenzamide
CID 4106803
N-{2-[(3,4-dimethylbenzoyl)amino]-1-methylethyl}-3,4-dimethylbenzamide
CID 4162790
N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide
CID 76524802
4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 124220831

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride?
The IUPAC name of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride (CID 22176017) is 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride.
What is the SMILES notation for 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride?
The canonical SMILES for 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(=O)NN)ccc2c1=O.Cl.Cl.
What is the InChIKey of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride?
The InChIKey is YKVUPSSWGLQRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.2ClH/c1-13(2)12-25-18(11-22)19(14-6-4-3-5-7-14)17-10-15(20(26)24-23)8-9-16(17)21(25)27;;/h3-10,13H,11-12,22-23H2,1-2H3,(H,24,26);2*1H.
What are the key properties of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride?
3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride has a molecular weight of 437.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride is sourced from PubChem (CID 22176017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).