4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

C16H19N3O2 — CID 51473384

IUPAC4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESC[C@H]1CCCCN1C(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H19N3O2/c1-11-6-4-5-9-19(11)15(20)10-14-12-7-2-3-8-13(12)16(21)18-17-14/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,18,21)/t11-/m0/s1
InChIKeyKOKGHZNBFNWCHQ-NSHDSACASA-N
MW285.35 g/mol
LogP1.87
Rot. Bonds2

About 4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (PubChem CID 51473384) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
PubChem CID51473384
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESC[C@H]1CCCCN1C(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H19N3O2/c1-11-6-4-5-9-19(11)15(20)10-14-12-7-2-3-8-13(12)16(21)18-17-14/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,18,21)/t11-/m0/s1
InChIKeyKOKGHZNBFNWCHQ-NSHDSACASA-N
XLogP1.87
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (CID 51473384) is 4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is C[C@H]1CCCCN1C(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The InChIKey is KOKGHZNBFNWCHQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11-6-4-5-9-19(11)15(20)10-14-12-7-2-3-8-13(12)16(21)18-17-14/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,18,21)/t11-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one has a molecular weight of 285.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 51473384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).