3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione

C27H33N7O3 — CID 156837309

IUPAC3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
SMILESCC(C)N1CCN(Cc2ccc(CNc3cccc4nnn(C5CCC(=O)NC5=O)c(=O)c34)cc2)CC1
InChIInChI=1S/C27H33N7O3/c1-18(2)33-14-12-32(13-15-33)17-20-8-6-19(7-9-20)16-28-21-4-3-5-22-25(21)27(37)34(31-30-22)23-10-11-24(35)29-26(23)36/h3-9,18,23,28H,10-17H2,1-2H3,(H,29,35,36)
InChIKeyYGJYIIHDTJEYRW-UHFFFAOYSA-N
MW503.61 g/mol
LogP1.91
Rot. Bonds7

About 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione

3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione (PubChem CID 156837309) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
PubChem CID156837309
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
SMILESCC(C)N1CCN(Cc2ccc(CNc3cccc4nnn(C5CCC(=O)NC5=O)c(=O)c34)cc2)CC1
InChIInChI=1S/C27H33N7O3/c1-18(2)33-14-12-32(13-15-33)17-20-8-6-19(7-9-20)16-28-21-4-3-5-22-25(21)27(37)34(31-30-22)23-10-11-24(35)29-26(23)36/h3-9,18,23,28H,10-17H2,1-2H3,(H,29,35,36)
InChIKeyYGJYIIHDTJEYRW-UHFFFAOYSA-N
XLogP1.91
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione
CID 156837203
3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
CID 142748655
3-(5-tert-butyl-4-oxo-1,2,3-benzotriazin-3-yl)piperidine-2,6-dione
CID 162504418
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate
CID 154675468
3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162728998
4-[[4-(azonan-1-ylmethyl)phenyl]methylamino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 174350229
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione
CID 170002551
3-[2-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methylamino]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 168859118
4-[2-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 162767844
4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 162767698
(3R)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159987516
3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 156837223

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione (CID 156837309) is 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione is CC(C)N1CCN(Cc2ccc(CNc3cccc4nnn(C5CCC(=O)NC5=O)c(=O)c34)cc2)CC1.
What is the InChIKey of 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?
The InChIKey is YGJYIIHDTJEYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-18(2)33-14-12-32(13-15-33)17-20-8-6-19(7-9-20)16-28-21-4-3-5-22-25(21)27(37)34(31-30-22)23-10-11-24(35)29-26(23)36/h3-9,18,23,28H,10-17H2,1-2H3,(H,29,35,36).
What are the key properties of 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?
3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione has a molecular weight of 503.61 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 156837309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).