4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride

C20H27ClN4O2 — CID 119638650

IUPAC4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
SMILESCC(C)Cn1nc(C(=O)N2CCC3CCC(C2)N3)c2ccccc2c1=O.Cl
InChIInChI=1S/C20H26N4O2.ClH/c1-13(2)11-24-19(25)17-6-4-3-5-16(17)18(22-24)20(26)23-10-9-14-7-8-15(12-23)21-14;/h3-6,13-15,21H,7-12H2,1-2H3;1H
InChIKeyXDJQZDQAPHZZOM-UHFFFAOYSA-N
MW390.92 g/mol
LogP2.44
Rot. Bonds3

About 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride

4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride (PubChem CID 119638650) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
PubChem CID119638650
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
SMILESCC(C)Cn1nc(C(=O)N2CCC3CCC(C2)N3)c2ccccc2c1=O.Cl
InChIInChI=1S/C20H26N4O2.ClH/c1-13(2)11-24-19(25)17-6-4-3-5-16(17)18(22-24)20(26)23-10-9-14-7-8-15(12-23)21-14;/h3-6,13-15,21H,7-12H2,1-2H3;1H
InChIKeyXDJQZDQAPHZZOM-UHFFFAOYSA-N
XLogP2.44
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride with MolForge

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Related Compounds

4-(3-aminopyrrolidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 75513715
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 9294544
4-[3-(methylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 119492763
methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate
CID 51153821
4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 55501102
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119624762
4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 119417936
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119458817
4-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 112836332
2-(2-methylpropyl)-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phthalazin-1-one
CID 86859583
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 8641571
2-ethyl-4-(4-methoxypiperidine-1-carbonyl)phthalazin-1-one
CID 56810543

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride?
The IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride (CID 119638650) is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride.
What is the SMILES notation for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride?
The canonical SMILES for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride is CC(C)Cn1nc(C(=O)N2CCC3CCC(C2)N3)c2ccccc2c1=O.Cl.
What is the InChIKey of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride?
The InChIKey is XDJQZDQAPHZZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.ClH/c1-13(2)11-24-19(25)17-6-4-3-5-16(17)18(22-24)20(26)23-10-9-14-7-8-15(12-23)21-14;/h3-6,13-15,21H,7-12H2,1-2H3;1H.
What are the key properties of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride?
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride has a molecular weight of 390.92 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride is sourced from PubChem (CID 119638650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).