(3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

C16H17N3O4 — CID 125149122

IUPAC(3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCn1nc(CC(=O)N2CC[C@H](C(=O)O)C2)c2ccccc2c1=O
InChIInChI=1S/C16H17N3O4/c1-18-15(21)12-5-3-2-4-11(12)13(17-18)8-14(20)19-7-6-10(9-19)16(22)23/h2-5,10H,6-9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyRMTSUXWSVPPPKG-JTQLQIEISA-N
MW315.33 g/mol
LogP0.41
Rot. Bonds3

About (3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

(3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 125149122) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID125149122
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCn1nc(CC(=O)N2CC[C@H](C(=O)O)C2)c2ccccc2c1=O
InChIInChI=1S/C16H17N3O4/c1-18-15(21)12-5-3-2-4-11(12)13(17-18)8-14(20)19-7-6-10(9-19)16(22)23/h2-5,10H,6-9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyRMTSUXWSVPPPKG-JTQLQIEISA-N
XLogP0.41
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]phthalazin-1-one
CID 55379468
N-cyclopropyl-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]piperidine-3-carboxamide
CID 49352294
(3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 122107141
2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
CID 119577518
4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethyl]-2-methylphthalazin-1-one
CID 47736317
4-fluoro-N-[1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]piperidin-4-yl]benzenesulfonamide
CID 38814186
2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 55975844
2-(3-methyl-4-oxophthalazin-1-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 9205666
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17498127
2-methyl-4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]phthalazin-1-one
CID 30758411
2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210876
1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120533907

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 125149122) is (3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid is Cn1nc(CC(=O)N2CC[C@H](C(=O)O)C2)c2ccccc2c1=O.
What is the InChIKey of (3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RMTSUXWSVPPPKG-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17N3O4/c1-18-15(21)12-5-3-2-4-11(12)13(17-18)8-14(20)19-7-6-10(9-19)16(22)23/h2-5,10H,6-9H2,1H3,(H,22,23)/t10-/m0/s1.
What are the key properties of (3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125149122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).