2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide

C22H30BrN5O2 — CID 170370156

IUPAC2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide
SMILESCC(C)c1nn(CC(=O)N[C@@H]2CN(C3CCC3)CCN2C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C22H30BrN5O2/c1-14(2)21-18-11-15(23)7-8-17(18)22(30)28(25-21)13-20(29)24-19-12-27(10-9-26(19)3)16-5-4-6-16/h7-8,11,14,16,19H,4-6,9-10,12-13H2,1-3H3,(H,24,29)/t19-/m0/s1
InChIKeyWMYVLJQHJWZZCI-IBGZPJMESA-N
MW476.42 g/mol
LogP2.52
Rot. Bonds5

About 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide (PubChem CID 170370156) has the molecular formula C22H30BrN5O2 and a molecular weight of 476.42 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide
PubChem CID170370156
Molecular FormulaC22H30BrN5O2
Molecular Weight476.42 g/mol
Exact Mass475.16
IUPAC Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide
SMILESCC(C)c1nn(CC(=O)N[C@@H]2CN(C3CCC3)CCN2C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C22H30BrN5O2/c1-14(2)21-18-11-15(23)7-8-17(18)22(30)28(25-21)13-20(29)24-19-12-27(10-9-26(19)3)16-5-4-6-16/h7-8,11,14,16,19H,4-6,9-10,12-13H2,1-3H3,(H,24,29)/t19-/m0/s1
InChIKeyWMYVLJQHJWZZCI-IBGZPJMESA-N
XLogP2.52
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
CID 170318405
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-methoxy-3-methylcyclobutyl)acetamide
CID 166874409
N-[(1S)-1-cyclobutylethyl]-2-(6-methyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetamide
CID 170370128
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese
CID 162364106
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide
CID 170318430
2-(6-cyclobutyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetic acid
CID 162363887
6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one
CID 170368535
N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363968
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 162731803
N-(4-hydroxycyclohexyl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363900
N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 166874718
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide
CID 170370002

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide?
The IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide (CID 170370156) is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide?
The canonical SMILES for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide is CC(C)c1nn(CC(=O)N[C@@H]2CN(C3CCC3)CCN2C)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide?
The InChIKey is WMYVLJQHJWZZCI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30BrN5O2/c1-14(2)21-18-11-15(23)7-8-17(18)22(30)28(25-21)13-20(29)24-19-12-27(10-9-26(19)3)16-5-4-6-16/h7-8,11,14,16,19H,4-6,9-10,12-13H2,1-3H3,(H,24,29)/t19-/m0/s1.
What are the key properties of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide?
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide has a molecular weight of 476.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide is sourced from PubChem (CID 170370156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).