[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C17H19N3O4 — CID 7530763

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(COC(=O)c1n[nH]c(=O)c2ccccc12)NC1CCCCC1
InChIInChI=1S/C17H19N3O4/c21-14(18-11-6-2-1-3-7-11)10-24-17(23)15-12-8-4-5-9-13(12)16(22)20-19-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,21)(H,20,22)
InChIKeyFALKOKFGDMLUTI-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.53
Rot. Bonds4

About [2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7530763) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7530763
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(COC(=O)c1n[nH]c(=O)c2ccccc12)NC1CCCCC1
InChIInChI=1S/C17H19N3O4/c21-14(18-11-6-2-1-3-7-11)10-24-17(23)15-12-8-4-5-9-13(12)16(22)20-19-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,21)(H,20,22)
InChIKeyFALKOKFGDMLUTI-UHFFFAOYSA-N
XLogP1.53
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 7530763) is [2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is FALKOKFGDMLUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-14(18-11-6-2-1-3-7-11)10-24-17(23)15-12-8-4-5-9-13(12)16(22)20-19-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,21)(H,20,22).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7530763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).