[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

C26H31N3O4 — CID 41102378

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31N3O4/c1-17(26-12-19-9-20(13-26)11-21(10-19)14-26)27-23(30)16-33-25(32)22-7-8-24(31)29(28-22)15-18-5-3-2-4-6-18/h2-8,17,19-21H,9-16H2,1H3,(H,27,30)/t17-,19?,20?,21?,26?/m0/s1
InChIKeyROMSOUBSXSHQFH-MPVQEXEOSA-N
MW449.55 g/mol
LogP3.17
Rot. Bonds7

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 41102378) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID41102378
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31N3O4/c1-17(26-12-19-9-20(13-26)11-21(10-19)14-26)27-23(30)16-33-25(32)22-7-8-24(31)29(28-22)15-18-5-3-2-4-6-18/h2-8,17,19-21H,9-16H2,1H3,(H,27,30)/t17-,19?,20?,21?,26?/m0/s1
InChIKeyROMSOUBSXSHQFH-MPVQEXEOSA-N
XLogP3.17
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675244
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29244219
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2645322
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313682
N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 5030237
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42971479
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 8891681
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686254
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686250

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (CID 41102378) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is C[C@H](NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is ROMSOUBSXSHQFH-MPVQEXEOSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-17(26-12-19-9-20(13-26)11-21(10-19)14-26)27-23(30)16-33-25(32)22-7-8-24(31)29(28-22)15-18-5-3-2-4-6-18/h2-8,17,19-21H,9-16H2,1H3,(H,27,30)/t17-,19?,20?,21?,26?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 41102378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).