N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

C21H24N4O3 — CID 8795909

IUPACN-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc([C@@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)N(C)C)c1
InChIInChI=1S/C21H24N4O3/c1-24(2)18(14-8-7-9-15(12-14)28-4)13-22-20(26)19-16-10-5-6-11-17(16)21(27)25(3)23-19/h5-12,18H,13H2,1-4H3,(H,22,26)/t18-/m1/s1
InChIKeyJUCPTVLZFKDUBZ-GOSISDBHSA-N
MW380.45 g/mol
LogP1.97
Rot. Bonds6

About N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 8795909) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID8795909
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc([C@@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)N(C)C)c1
InChIInChI=1S/C21H24N4O3/c1-24(2)18(14-8-7-9-15(12-14)28-4)13-22-20(26)19-16-10-5-6-11-17(16)21(27)25(3)23-19/h5-12,18H,13H2,1-4H3,(H,22,26)/t18-/m1/s1
InChIKeyJUCPTVLZFKDUBZ-GOSISDBHSA-N
XLogP1.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8796334
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 51186700
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 2709525
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008766
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7930117
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 45001535
1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-6-oxopyridazine-3-carboxamide
CID 112764484
2-bromo-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 8795965
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 51150933
2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 119830994
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-hydroxynaphthalene-2-carboxamide
CID 55337121
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2,3-dimethoxybenzamide
CID 45001541

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 8795909) is N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide is COc1cccc([C@@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)N(C)C)c1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is JUCPTVLZFKDUBZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-24(2)18(14-8-7-9-15(12-14)28-4)13-22-20(26)19-16-10-5-6-11-17(16)21(27)25(3)23-19/h5-12,18H,13H2,1-4H3,(H,22,26)/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 8795909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).