N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride

C19H27ClN4O2 — CID 120557452

IUPACN-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
SMILESCC(C)Cn1nc(C(=O)NC2CCNCC2C)c2ccccc2c1=O.Cl
InChIInChI=1S/C19H26N4O2.ClH/c1-12(2)11-23-19(25)15-7-5-4-6-14(15)17(22-23)18(24)21-16-8-9-20-10-13(16)3;/h4-7,12-13,16,20H,8-11H2,1-3H3,(H,21,24);1H
InChIKeyZJOQSNLBUWOTEJ-UHFFFAOYSA-N
MW378.90 g/mol
LogP2.20
Rot. Bonds4

About N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride

N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride (PubChem CID 120557452) has the molecular formula C19H27ClN4O2 and a molecular weight of 378.90 g/mol. Its IUPAC name is N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
PubChem CID120557452
Molecular FormulaC19H27ClN4O2
Molecular Weight378.90 g/mol
Exact Mass378.18
IUPAC NameN-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
SMILESCC(C)Cn1nc(C(=O)NC2CCNCC2C)c2ccccc2c1=O.Cl
InChIInChI=1S/C19H26N4O2.ClH/c1-12(2)11-23-19(25)15-7-5-4-6-14(15)17(22-23)18(24)21-16-8-9-20-10-13(16)3;/h4-7,12-13,16,20H,8-11H2,1-3H3,(H,21,24);1H
InChIKeyZJOQSNLBUWOTEJ-UHFFFAOYSA-N
XLogP2.20
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylpropyl)-4-oxo-N-(2-piperidin-3-ylethyl)phthalazine-1-carboxamide
CID 119558691
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119458817
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55451386
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500507
3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide
CID 55501814
N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836
N-[(2R)-2-(ethylamino)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 120653191
N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51222711
3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 46539807
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55710882
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9087740
N-(2-amino-1-cyclohexylethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119591581

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride?
The IUPAC name of N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride (CID 120557452) is N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride?
The canonical SMILES for N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride is CC(C)Cn1nc(C(=O)NC2CCNCC2C)c2ccccc2c1=O.Cl.
What is the InChIKey of N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride?
The InChIKey is ZJOQSNLBUWOTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.ClH/c1-12(2)11-23-19(25)15-7-5-4-6-14(15)17(22-23)18(24)21-16-8-9-20-10-13(16)3;/h4-7,12-13,16,20H,8-11H2,1-3H3,(H,21,24);1H.
What are the key properties of N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride?
N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride has a molecular weight of 378.90 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 120557452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).