N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide

C24H23N5O4 — CID 176899227

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide
SMILESO=C1CCC(n2ncc3cc(CNC(=O)C4CNc5ccccc5C4)ccc3c2=O)C(=O)N1
InChIInChI=1S/C24H23N5O4/c30-21-8-7-20(23(32)28-21)29-24(33)18-6-5-14(9-16(18)13-27-29)11-26-22(31)17-10-15-3-1-2-4-19(15)25-12-17/h1-6,9,13,17,20,25H,7-8,10-12H2,(H,26,31)(H,28,30,32)
InChIKeyZIBYRJMDPTXHSX-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.27
Rot. Bonds4

About N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide (PubChem CID 176899227) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide
PubChem CID176899227
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide
SMILESO=C1CCC(n2ncc3cc(CNC(=O)C4CNc5ccccc5C4)ccc3c2=O)C(=O)N1
InChIInChI=1S/C24H23N5O4/c30-21-8-7-20(23(32)28-21)29-24(33)18-6-5-14(9-16(18)13-27-29)11-26-22(31)17-10-15-3-1-2-4-19(15)25-12-17/h1-6,9,13,17,20,25H,7-8,10-12H2,(H,26,31)(H,28,30,32)
InChIKeyZIBYRJMDPTXHSX-UHFFFAOYSA-N
XLogP1.27
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 172555183
4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid
CID 175430667
7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid
CID 171637107
N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901469
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate
CID 166142061
N-(2-hydroxyethyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901213
N-(2-cyclobutylethyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901730
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 171724562
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901391
3-indazol-1-ylpiperidine-2,6-dione;hydrochloride
CID 155251099
1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea
CID 151327500
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]methyl]-3-naphthalen-1-ylurea
CID 145021910

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide (CID 176899227) is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide is O=C1CCC(n2ncc3cc(CNC(=O)C4CNc5ccccc5C4)ccc3c2=O)C(=O)N1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide?
The InChIKey is ZIBYRJMDPTXHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c30-21-8-7-20(23(32)28-21)29-24(33)18-6-5-14(9-16(18)13-27-29)11-26-22(31)17-10-15-3-1-2-4-19(15)25-12-17/h1-6,9,13,17,20,25H,7-8,10-12H2,(H,26,31)(H,28,30,32).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 176899227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).