N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide

C22H24ClN4O2+ — CID 9302504

IUPACN-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NC[C@@H](c2ccccc2Cl)[NH+]2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C22H23ClN4O2/c1-26-22(29)16-9-3-2-8-15(16)20(25-26)21(28)24-14-19(27-12-6-7-13-27)17-10-4-5-11-18(17)23/h2-5,8-11,19H,6-7,12-14H2,1H3,(H,24,28)/p+1/t19-/m0/s1
InChIKeyCVAHEJDCVFHAKB-IBGZPJMESA-O
MW411.91 g/mol
LogP1.74
Rot. Bonds5

About N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 9302504) has the molecular formula C22H24ClN4O2+ and a molecular weight of 411.91 g/mol. Its IUPAC name is N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID9302504
Molecular FormulaC22H24ClN4O2+
Molecular Weight411.91 g/mol
Exact Mass411.16
IUPAC NameN-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NC[C@@H](c2ccccc2Cl)[NH+]2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C22H23ClN4O2/c1-26-22(29)16-9-3-2-8-15(16)20(25-26)21(28)24-14-19(27-12-6-7-13-27)17-10-4-5-11-18(17)23/h2-5,8-11,19H,6-7,12-14H2,1H3,(H,24,28)/p+1/t19-/m0/s1
InChIKeyCVAHEJDCVFHAKB-IBGZPJMESA-O
XLogP1.74
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7944532
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7930117
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 55658973
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8796334
[(1R)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium
CID 8796340
[(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium
CID 8796333
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 2709525
4-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one
CID 118928588
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 16559258
3-methyl-4-oxo-N-(2-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 2678485
3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide
CID 2449801

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 9302504) is N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)NC[C@@H](c2ccccc2Cl)[NH+]2CCCC2)c2ccccc2c1=O.
What is the InChIKey of N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is CVAHEJDCVFHAKB-IBGZPJMESA-O. The full InChI is InChI=1S/C22H23ClN4O2/c1-26-22(29)16-9-3-2-8-15(16)20(25-26)21(28)24-14-19(27-12-6-7-13-27)17-10-4-5-11-18(17)23/h2-5,8-11,19H,6-7,12-14H2,1H3,(H,24,28)/p+1/t19-/m0/s1.
What are the key properties of N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 411.91 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9302504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).