3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide

C24H28N4O3 — CID 4230036

IUPAC3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)NCC3CCCN3CC)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H28N4O3/c1-3-27-15-7-8-18(27)16-25-23(29)22-20-9-5-6-10-21(20)24(30)28(26-22)17-11-13-19(14-12-17)31-4-2/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3,(H,25,29)
InChIKeyIFTGKAABUKHXAM-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.00
Rot. Bonds7

About 3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide

3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide (PubChem CID 4230036) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide
PubChem CID4230036
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)NCC3CCCN3CC)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H28N4O3/c1-3-27-15-7-8-18(27)16-25-23(29)22-20-9-5-6-10-21(20)24(30)28(26-22)17-11-13-19(14-12-17)31-4-2/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3,(H,25,29)
InChIKeyIFTGKAABUKHXAM-UHFFFAOYSA-N
XLogP3.00
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,3-bis(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970771
3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 20970826
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9087740
4-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2-phenylphthalazin-1-one
CID 41059504
3-(4-methoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970842
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 95329398
butyl-[2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]ethyl]-ethylazanium
CID 3497730
N'-(4-ethoxyphenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 7255910
N'-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]oxamide
CID 3156748
3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 3443199
3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 20970836
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
CID 5072247

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide (CID 4230036) is 3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide is CCOc1ccc(-n2nc(C(=O)NCC3CCCN3CC)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is IFTGKAABUKHXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-3-27-15-7-8-18(27)16-25-23(29)22-20-9-5-6-10-21(20)24(30)28(26-22)17-11-13-19(14-12-17)31-4-2/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3,(H,25,29).
What are the key properties of 3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide?
3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4230036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).