3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C31H39N5O4 — CID 156837223

IUPAC3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCCOC1(C)CCN(Cc2ccc(CNc3cccc4nc(C)n(C5CCC(=O)NC5=O)c(=O)c34)cc2C)CC1
InChIInChI=1S/C31H39N5O4/c1-5-40-31(4)13-15-35(16-14-31)19-23-10-9-22(17-20(23)2)18-32-24-7-6-8-25-28(24)30(39)36(21(3)33-25)26-11-12-27(37)34-29(26)38/h6-10,17,26,32H,5,11-16,18-19H2,1-4H3,(H,34,37,38)
InChIKeyOJGQMCFRHYEFJX-UHFFFAOYSA-N
MW545.68 g/mol
LogP3.99
Rot. Bonds8

About 3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 156837223) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
PubChem CID156837223
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Name3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCCOC1(C)CCN(Cc2ccc(CNc3cccc4nc(C)n(C5CCC(=O)NC5=O)c(=O)c34)cc2C)CC1
InChIInChI=1S/C31H39N5O4/c1-5-40-31(4)13-15-35(16-14-31)19-23-10-9-22(17-20(23)2)18-32-24-7-6-8-25-28(24)30(39)36(21(3)33-25)26-11-12-27(37)34-29(26)38/h6-10,17,26,32H,5,11-16,18-19H2,1-4H3,(H,34,37,38)
InChIKeyOJGQMCFRHYEFJX-UHFFFAOYSA-N
XLogP3.99
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[2-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methylamino]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 168859118
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione
CID 165172648
[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]carbamoylmercury
CID 144668416
3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile
CID 160543843
3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162728998
6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexyl carbamate
CID 175406178
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexanoate
CID 167386080
3-(5-hydroxy-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146598490
3-[4-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170004070
3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 168859116
4-[[4-(2-azaspiro[3.5]nonan-2-ylmethyl)-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146195379
N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(fluoromethyl)benzamide
CID 66656780

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is CCOC1(C)CCN(Cc2ccc(CNc3cccc4nc(C)n(C5CCC(=O)NC5=O)c(=O)c34)cc2C)CC1.
What is the InChIKey of 3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The InChIKey is OJGQMCFRHYEFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-5-40-31(4)13-15-35(16-14-31)19-23-10-9-22(17-20(23)2)18-32-24-7-6-8-25-28(24)30(39)36(21(3)33-25)26-11-12-27(37)34-29(26)38/h6-10,17,26,32H,5,11-16,18-19H2,1-4H3,(H,34,37,38).
What are the key properties of 3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 545.68 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 156837223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).