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

C23H27N4O3+ — CID 7930117

IUPACN-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc([C@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)[NH+]2CCCC2)cc1
InChIInChI=1S/C23H26N4O3/c1-26-23(29)19-8-4-3-7-18(19)21(25-26)22(28)24-15-20(27-13-5-6-14-27)16-9-11-17(30-2)12-10-16/h3-4,7-12,20H,5-6,13-15H2,1-2H3,(H,24,28)/p+1/t20-/m0/s1
InChIKeySDLMEYWLPGPIKD-FQEVSTJZSA-O
MW407.49 g/mol
LogP1.09
Rot. Bonds6

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

N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 7930117) has the molecular formula C23H27N4O3+ and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID7930117
Molecular FormulaC23H27N4O3+
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC NameN-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc([C@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)[NH+]2CCCC2)cc1
InChIInChI=1S/C23H26N4O3/c1-26-23(29)19-8-4-3-7-18(19)21(25-26)22(28)24-15-20(27-13-5-6-14-27)16-9-11-17(30-2)12-10-16/h3-4,7-12,20H,5-6,13-15H2,1-2H3,(H,24,28)/p+1/t20-/m0/s1
InChIKeySDLMEYWLPGPIKD-FQEVSTJZSA-O
XLogP1.09
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9302504
N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8795909
N-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 71709074
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9269367
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
3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide
CID 41094898
N-[(4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848627
2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 2494641
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-2-naphthalen-2-yloxyacetamide
CID 7594380
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-2-naphthalen-2-yloxyacetamide
CID 7594382

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 7930117) is N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide is COc1ccc([C@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)[NH+]2CCCC2)cc1.
What is the InChIKey of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is SDLMEYWLPGPIKD-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H26N4O3/c1-26-23(29)19-8-4-3-7-18(19)21(25-26)22(28)24-15-20(27-13-5-6-14-27)16-9-11-17(30-2)12-10-16/h3-4,7-12,20H,5-6,13-15H2,1-2H3,(H,24,28)/p+1/t20-/m0/s1.
What are the key properties of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 7930117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).