[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C24H29N3O4 — CID 7675244

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3O4/c1-14(24-10-15-7-16(11-24)9-17(8-15)12-24)25-20(28)13-31-23(30)21-18-5-3-4-6-19(18)22(29)27(2)26-21/h3-6,14-17H,7-13H2,1-2H3,(H,25,28)/t14-,15?,16?,17?,24?/m1/s1
InChIKeyNLXWOIQQSFMQMC-ZJRYTYELSA-N
MW423.51 g/mol
LogP2.81
Rot. Bonds5

About [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 7675244) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID7675244
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3O4/c1-14(24-10-15-7-16(11-24)9-17(8-15)12-24)25-20(28)13-31-23(30)21-18-5-3-4-6-19(18)22(29)27(2)26-21/h3-6,14-17H,7-13H2,1-2H3,(H,25,28)/t14-,15?,16?,17?,24?/m1/s1
InChIKeyNLXWOIQQSFMQMC-ZJRYTYELSA-N
XLogP2.81
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 7675244) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is C[C@@H](NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is NLXWOIQQSFMQMC-ZJRYTYELSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-14(24-10-15-7-16(11-24)9-17(8-15)12-24)25-20(28)13-31-23(30)21-18-5-3-4-6-19(18)22(29)27(2)26-21/h3-6,14-17H,7-13H2,1-2H3,(H,25,28)/t14-,15?,16?,17?,24?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7675244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).