3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide

C23H18ClN5O4 — CID 11957249

IUPAC3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccccn3)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C23H18ClN5O4/c1-33-18-10-9-14(12-17(18)24)29-23(32)16-7-3-2-6-15(16)21(28-29)22(31)26-13-20(30)27-19-8-4-5-11-25-19/h2-12H,13H2,1H3,(H,26,31)(H,25,27,30)
InChIKeyDJNJAPYZRRUAEI-UHFFFAOYSA-N
MW463.88 g/mol
LogP2.81
Rot. Bonds6

About 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide

3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide (PubChem CID 11957249) has the molecular formula C23H18ClN5O4 and a molecular weight of 463.88 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide
PubChem CID11957249
Molecular FormulaC23H18ClN5O4
Molecular Weight463.88 g/mol
Exact Mass463.10
IUPAC Name3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccccn3)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C23H18ClN5O4/c1-33-18-10-9-14(12-17(18)24)29-23(32)16-7-3-2-6-15(16)21(28-29)22(31)26-13-20(30)27-19-8-4-5-11-25-19/h2-12H,13H2,1H3,(H,26,31)(H,25,27,30)
InChIKeyDJNJAPYZRRUAEI-UHFFFAOYSA-N
XLogP2.81
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3612931
3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334112
methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate
CID 22334171
N-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]-3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478584
N-(4-chloro-2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26884366
3-(3,4-dimethoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 22334121
N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9241793
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478832
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 22333997
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 16562200
methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
CID 4249551

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide (CID 11957249) is 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccccn3)c3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide?
The InChIKey is DJNJAPYZRRUAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O4/c1-33-18-10-9-14(12-17(18)24)29-23(32)16-7-3-2-6-15(16)21(28-29)22(31)26-13-20(30)27-19-8-4-5-11-25-19/h2-12H,13H2,1H3,(H,26,31)(H,25,27,30).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide?
3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide has a molecular weight of 463.88 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 11957249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).