N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide

C24H28N4O2 — CID 93242311

IUPACN-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
SMILESCC1CCN(c2ccc([C@H](C)NC(=O)Cn3ncc4ccccc4c3=O)cc2)CC1
InChIInChI=1S/C24H28N4O2/c1-17-11-13-27(14-12-17)21-9-7-19(8-10-21)18(2)26-23(29)16-28-24(30)22-6-4-3-5-20(22)15-25-28/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,26,29)/t18-/m0/s1
InChIKeyIXFBNKSQRPIJAS-SFHVURJKSA-N
MW404.51 g/mol
LogP3.51
Rot. Bonds5

About N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide

N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide (PubChem CID 93242311) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
PubChem CID93242311
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
SMILESCC1CCN(c2ccc([C@H](C)NC(=O)Cn3ncc4ccccc4c3=O)cc2)CC1
InChIInChI=1S/C24H28N4O2/c1-17-11-13-27(14-12-17)21-9-7-19(8-10-21)18(2)26-23(29)16-28-24(30)22-6-4-3-5-20(22)15-25-28/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,26,29)/t18-/m0/s1
InChIKeyIXFBNKSQRPIJAS-SFHVURJKSA-N
XLogP3.51
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369028
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-pyrazol-1-ylacetamide
CID 110244369
1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
CID 2224766
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369275
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 52606481
N-(2-methylpropyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369051
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-naphthalen-2-yloxyacetamide
CID 132661788
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 55592695
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217444
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 70746163
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 97131820
3-methyl-2-[[2-(1-oxophthalazin-2-yl)acetyl]amino]pentanoic acid
CID 53368322

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide (CID 93242311) is N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide is CC1CCN(c2ccc([C@H](C)NC(=O)Cn3ncc4ccccc4c3=O)cc2)CC1.
What is the InChIKey of N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
The InChIKey is IXFBNKSQRPIJAS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17-11-13-27(14-12-17)21-9-7-19(8-10-21)18(2)26-23(29)16-28-24(30)22-6-4-3-5-20(22)15-25-28/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,26,29)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide has a molecular weight of 404.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 93242311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).