N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide

C20H23N4O3+ — CID 7944532

IUPACN-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C20H22N4O3/c1-23-20(26)15-8-3-2-7-14(15)18(22-23)19(25)21-13-16(17-9-6-12-27-17)24-10-4-5-11-24/h2-3,6-9,12,16H,4-5,10-11,13H2,1H3,(H,21,25)/p+1/t16-/m0/s1
InChIKeyJSMXUJMMMNOHRI-INIZCTEOSA-O
MW367.43 g/mol
LogP0.68
Rot. Bonds5

About N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 7944532) has the molecular formula C20H23N4O3+ and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID7944532
Molecular FormulaC20H23N4O3+
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC NameN-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C20H22N4O3/c1-23-20(26)15-8-3-2-7-14(15)18(22-23)19(25)21-13-16(17-9-6-12-27-17)24-10-4-5-11-24/h2-3,6-9,12,16H,4-5,10-11,13H2,1H3,(H,21,25)/p+1/t16-/m0/s1
InChIKeyJSMXUJMMMNOHRI-INIZCTEOSA-O
XLogP0.68
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9302504
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7930117
N-[(1R)-1-(furan-2-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9481891
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 9291963
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,2-diphenylacetamide
CID 2470246
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3,5-dimethoxybenzamide
CID 9404067
3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7972668
N-[2-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 7780251
N-[2-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 2565002
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 16559258
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-4-methylsulfonylbenzamide
CID 2481597

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 7944532) is N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)c2ccccc2c1=O.
What is the InChIKey of N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is JSMXUJMMMNOHRI-INIZCTEOSA-O. The full InChI is InChI=1S/C20H22N4O3/c1-23-20(26)15-8-3-2-7-14(15)18(22-23)19(25)21-13-16(17-9-6-12-27-17)24-10-4-5-11-24/h2-3,6-9,12,16H,4-5,10-11,13H2,1H3,(H,21,25)/p+1/t16-/m0/s1.
What are the key properties of N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 7944532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).