(3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid

C18H21N3O4 — CID 124682748

IUPAC(3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)n1nc(C(=O)N2CC[C@](C)(C(=O)O)C2)c2ccccc2c1=O
InChIInChI=1S/C18H21N3O4/c1-11(2)21-15(22)13-7-5-4-6-12(13)14(19-21)16(23)20-9-8-18(3,10-20)17(24)25/h4-7,11H,8-10H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyFUPGHOAVDDJWLX-SFHVURJKSA-N
MW343.38 g/mol
LogP1.91
Rot. Bonds3

About (3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid

(3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 124682748) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID124682748
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)n1nc(C(=O)N2CC[C@](C)(C(=O)O)C2)c2ccccc2c1=O
InChIInChI=1S/C18H21N3O4/c1-11(2)21-15(22)13-7-5-4-6-12(13)14(19-21)16(23)20-9-8-18(3,10-20)17(24)25/h4-7,11H,8-10H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyFUPGHOAVDDJWLX-SFHVURJKSA-N
XLogP1.91
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 51545065
4-(3,5-dimethylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 119564265
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 55447504
4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78848532
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78781351
N'-(1-acetyl-4-phenylpiperidine-4-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55364237
4-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 55563618
4-oxo-N-(1-phenylcyclobutyl)-3-propan-2-ylphthalazine-1-carboxamide
CID 51111159
2-propan-2-yl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phthalazin-1-one
CID 51306307
2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one
CID 51262953

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid (CID 124682748) is (3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)n1nc(C(=O)N2CC[C@](C)(C(=O)O)C2)c2ccccc2c1=O.
What is the InChIKey of (3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FUPGHOAVDDJWLX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11(2)21-15(22)13-7-5-4-6-12(13)14(19-21)16(23)20-9-8-18(3,10-20)17(24)25/h4-7,11H,8-10H2,1-3H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid?
(3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124682748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).