3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C29H37N5O5 — CID 22334172

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CC(C)CC(C)C3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C29H37N5O5/c1-19-14-20(2)18-33(17-19)13-7-12-30-26(35)16-31-28(36)27-22-8-5-6-9-23(22)29(37)34(32-27)21-10-11-24(38-3)25(15-21)39-4/h5-6,8-11,15,19-20H,7,12-14,16-18H2,1-4H3,(H,30,35)(H,31,36)
InChIKeyBPIXVGVDHTVLOW-UHFFFAOYSA-N
MW535.65 g/mol
LogP2.62
Rot. Bonds10

About 3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 22334172) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID22334172
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CC(C)CC(C)C3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C29H37N5O5/c1-19-14-20(2)18-33(17-19)13-7-12-30-26(35)16-31-28(36)27-22-8-5-6-9-23(22)29(37)34(32-27)21-10-11-24(38-3)25(15-21)39-4/h5-6,8-11,15,19-20H,7,12-14,16-18H2,1-4H3,(H,30,35)(H,31,36)
InChIKeyBPIXVGVDHTVLOW-UHFFFAOYSA-N
XLogP2.62
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate
CID 22334171
3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334006
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-(3,5-dimethylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55723100
3-(4-methoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970842
2-(2,5-dimethoxyphenyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 78879562
3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide
CID 11957249
3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334112
N-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]-3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478584
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3612931

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 22334172) is 3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CC(C)CC(C)C3)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is BPIXVGVDHTVLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-19-14-20(2)18-33(17-19)13-7-12-30-26(35)16-31-28(36)27-22-8-5-6-9-23(22)29(37)34(32-27)21-10-11-24(38-3)25(15-21)39-4/h5-6,8-11,15,19-20H,7,12-14,16-18H2,1-4H3,(H,30,35)(H,31,36).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 22334172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).