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

C17H19N3O4 — CID 8024086

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C17H19N3O4/c1-11-5-4-8-20(9-11)14(21)10-24-17(23)15-12-6-2-3-7-13(12)16(22)19-18-15/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyRBRSBXASLIARTL-NSHDSACASA-N
MW329.36 g/mol
LogP1.34
Rot. Bonds3

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

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8024086) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8024086
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C17H19N3O4/c1-11-5-4-8-20(9-11)14(21)10-24-17(23)15-12-6-2-3-7-13(12)16(22)19-18-15/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyRBRSBXASLIARTL-NSHDSACASA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate with MolForge

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Related Compounds

[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530775
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CID 7503535
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2636813
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596245
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[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
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[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
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[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633938
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831927
2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 47013841
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8024086) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is C[C@H]1CCCN(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is RBRSBXASLIARTL-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11-5-4-8-20(9-11)14(21)10-24-17(23)15-12-6-2-3-7-13(12)16(22)19-18-15/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,22)/t11-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8024086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).