[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C17H19N3O4 — CID 7503535

IUPAC[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@@H]1CCCCN1C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H19N3O4/c1-11-6-4-5-9-20(11)14(21)10-24-17(23)15-12-7-2-3-8-13(12)16(22)19-18-15/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyCXTCVMRIOOVOKH-LLVKDONJSA-N
MW329.36 g/mol
LogP1.48
Rot. Bonds3

About [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7503535) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7503535
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@@H]1CCCCN1C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H19N3O4/c1-11-6-4-5-9-20(11)14(21)10-24-17(23)15-12-7-2-3-8-13(12)16(22)19-18-15/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyCXTCVMRIOOVOKH-LLVKDONJSA-N
XLogP1.48
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024086
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 51473384
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 3999203
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2558282
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530775
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504437
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785222
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228522
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009468
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 11930749
3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-anilinobenzoate
CID 7505878

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 7503535) is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is C[C@@H]1CCCCN1C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is CXTCVMRIOOVOKH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11-6-4-5-9-20(11)14(21)10-24-17(23)15-12-7-2-3-8-13(12)16(22)19-18-15/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,19,22)/t11-/m1/s1.
What are the key properties of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7503535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).