N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide

C28H31N3O2 — CID 5030237

IUPACN-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide
SMILESCC(NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H31N3O2/c1-18(28-14-20-11-21(15-28)13-22(12-20)16-28)29-26(32)25-23-9-5-6-10-24(23)27(33)31(30-25)17-19-7-3-2-4-8-19/h2-10,18,20-22H,11-17H2,1H3,(H,29,32)
InChIKeyYKTVPUUQETZQJD-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.78
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide

N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide (PubChem CID 5030237) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide
PubChem CID5030237
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide
SMILESCC(NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H31N3O2/c1-18(28-14-20-11-21(15-28)13-22(12-20)16-28)29-26(32)25-23-9-5-6-10-24(23)27(33)31(30-25)17-19-7-3-2-4-8-19/h2-10,18,20-22H,11-17H2,1H3,(H,29,32)
InChIKeyYKTVPUUQETZQJD-UHFFFAOYSA-N
XLogP4.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 7984777
N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 7929420
3-benzyl-N-[(1R)-1-(furan-2-yl)ethyl]-4-oxophthalazine-1-carboxamide
CID 9450171
3-benzyl-4-oxo-N-[1-(oxolan-2-yl)ethyl]phthalazine-1-carboxamide
CID 42950890
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 41102378
3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide
CID 86960960
N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24636769
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675244
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide (CID 5030237) is N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide is CC(NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide?
The InChIKey is YKTVPUUQETZQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-18(28-14-20-11-21(15-28)13-22(12-20)16-28)29-26(32)25-23-9-5-6-10-24(23)27(33)31(30-25)17-19-7-3-2-4-8-19/h2-10,18,20-22H,11-17H2,1H3,(H,29,32).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide?
N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 5030237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).