(2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid

C18H21N3O5 — CID 122115053

IUPAC(2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H21N3O5/c1-11-12(18(25)26)7-4-9-20(11)15(22)8-10-21-17(24)14-6-3-2-5-13(14)16(23)19-21/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,19,23)(H,25,26)/t11-,12-/m1/s1
InChIKeyMIZSOORIJCQCJC-VXGBXAGGSA-N
MW359.38 g/mol
LogP0.79
Rot. Bonds4

About (2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115053) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115053
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H21N3O5/c1-11-12(18(25)26)7-4-9-20(11)15(22)8-10-21-17(24)14-6-3-2-5-13(14)16(23)19-21/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,19,23)(H,25,26)/t11-,12-/m1/s1
InChIKeyMIZSOORIJCQCJC-VXGBXAGGSA-N
XLogP0.79
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148
1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966479
(2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 122115197
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 3999203
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
N-(cyclopentylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 39210877
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 119485102
N-cyclohexyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethylpropanamide
CID 24632559
(3aS,6aR)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683049
(2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 122115203
3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51338957

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid (CID 122115053) is (2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of (2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is MIZSOORIJCQCJC-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-11-12(18(25)26)7-4-9-20(11)15(22)8-10-21-17(24)14-6-3-2-5-13(14)16(23)19-21/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,19,23)(H,25,26)/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).