3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C24H25ClN4O4 — CID 22334049

IUPAC3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C24H25ClN4O4/c1-15-9-11-28(12-10-15)21(30)14-26-23(31)22-17-5-3-4-6-18(17)24(32)29(27-22)16-7-8-20(33-2)19(25)13-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,26,31)
InChIKeyYUPWRZVEUXGFLO-UHFFFAOYSA-N
MW468.94 g/mol
LogP3.04
Rot. Bonds5

About 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 22334049) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID22334049
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C24H25ClN4O4/c1-15-9-11-28(12-10-15)21(30)14-26-23(31)22-17-5-3-4-6-18(17)24(32)29(27-22)16-7-8-20(33-2)19(25)13-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,26,31)
InChIKeyYUPWRZVEUXGFLO-UHFFFAOYSA-N
XLogP3.04
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 22334049) is 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is YUPWRZVEUXGFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-15-9-11-28(12-10-15)21(30)14-26-23(31)22-17-5-3-4-6-18(17)24(32)29(27-22)16-7-8-20(33-2)19(25)13-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,26,31).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 468.94 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 22334049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).