[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C20H22N4O5 — CID 24980443

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C20H22N4O5/c1-13(17(26)22-20(12-21)9-5-2-6-10-20)29-16(25)11-24-19(28)15-8-4-3-7-14(15)18(27)23-24/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H,22,26)(H,23,27)
InChIKeyXSNYPTZYPZHCTP-UHFFFAOYSA-N
MW398.42 g/mol
LogP0.96
Rot. Bonds5

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 24980443) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID24980443
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C20H22N4O5/c1-13(17(26)22-20(12-21)9-5-2-6-10-20)29-16(25)11-24-19(28)15-8-4-3-7-14(15)18(27)23-24/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H,22,26)(H,23,27)
InChIKeyXSNYPTZYPZHCTP-UHFFFAOYSA-N
XLogP0.96
TPSA134.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 24980443) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is XSNYPTZYPZHCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-13(17(26)22-20(12-21)9-5-2-6-10-20)29-16(25)11-24-19(28)15-8-4-3-7-14(15)18(27)23-24/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H,22,26)(H,23,27).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 398.42 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 24980443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).