4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one

C21H21N3O2 — CID 119060005

IUPAC4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one
SMILESCC1(C)CN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-21(2)13-24(12-17(21)14-8-4-3-5-9-14)20(26)18-15-10-6-7-11-16(15)19(25)23-22-18/h3-11,17H,12-13H2,1-2H3,(H,23,25)
InChIKeyBPUMXEUIAGNXTL-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.19
Rot. Bonds2

About 4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one

4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one (PubChem CID 119060005) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one
PubChem CID119060005
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one
SMILESCC1(C)CN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-21(2)13-24(12-17(21)14-8-4-3-5-9-14)20(26)18-15-10-6-7-11-16(15)19(25)23-22-18/h3-11,17H,12-13H2,1-2H3,(H,23,25)
InChIKeyBPUMXEUIAGNXTL-UHFFFAOYSA-N
XLogP3.19
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4R)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 126427938
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 16674823
4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-2H-phthalazin-1-one
CID 37332382
3-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-6-propan-2-yl-1H-pyridin-2-one
CID 119065374
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 124570113
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(5-propan-2-yl-1,3-oxazol-4-yl)methanone
CID 126429901
(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 119067365
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716
4-(3-pyrazol-1-ylazetidine-1-carbonyl)-2H-phthalazin-1-one
CID 126900137
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 126440527

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one (CID 119060005) is 4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one is CC1(C)CN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1c1ccccc1.
What is the InChIKey of 4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one?
The InChIKey is BPUMXEUIAGNXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-21(2)13-24(12-17(21)14-8-4-3-5-9-14)20(26)18-15-10-6-7-11-16(15)19(25)23-22-18/h3-11,17H,12-13H2,1-2H3,(H,23,25).
What are the key properties of 4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one?
4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one has a molecular weight of 347.42 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one is sourced from PubChem (CID 119060005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).