4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one

C20H25N3O2 — CID 71935198

IUPAC4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCCC1CC1CCCCC1
InChIInChI=1S/C20H25N3O2/c24-19-17-11-5-4-10-16(17)18(21-22-19)20(25)23-12-6-9-15(23)13-14-7-2-1-3-8-14/h4-5,10-11,14-15H,1-3,6-9,12-13H2,(H,22,24)
InChIKeyDKXPVZVSOXKFIQ-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.50
Rot. Bonds3

About 4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one

4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 71935198) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID71935198
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCCC1CC1CCCCC1
InChIInChI=1S/C20H25N3O2/c24-19-17-11-5-4-10-16(17)18(21-22-19)20(25)23-12-6-9-15(23)13-14-7-2-1-3-8-14/h4-5,10-11,14-15H,1-3,6-9,12-13H2,(H,22,24)
InChIKeyDKXPVZVSOXKFIQ-UHFFFAOYSA-N
XLogP3.50
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-2H-phthalazin-1-one
CID 95579846
4-[(2S)-2-pyridin-2-ylpiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 99953113
4-[2-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 118741468
4-[(2R)-2-pyridin-3-ylpyrrolidine-1-carbonyl]-2H-phthalazin-1-one
CID 39154920
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
1H-indazol-3-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820474
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716
[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 49049226
N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide
CID 166247377
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 95329398
4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-2H-phthalazin-1-one
CID 37332382
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7503535

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one (CID 71935198) is 4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CCCC1CC1CCCCC1.
What is the InChIKey of 4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is DKXPVZVSOXKFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-19-17-11-5-4-10-16(17)18(21-22-19)20(25)23-12-6-9-15(23)13-14-7-2-1-3-8-14/h4-5,10-11,14-15H,1-3,6-9,12-13H2,(H,22,24).
What are the key properties of 4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one?
4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 339.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 71935198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).