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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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).