(3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione

C16H19N3O3 — CID 129170692

IUPAC(3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione
SMILESCC1=CC=CC2(C)N=C(C)N([C@H]3CCC(=O)NC3=O)C(=O)C12
InChIInChI=1S/C16H19N3O3/c1-9-5-4-8-16(3)13(9)15(22)19(10(2)18-16)11-6-7-12(20)17-14(11)21/h4-5,8,11,13H,6-7H2,1-3H3,(H,17,20,21)/t11-,13?,16?/m0/s1
InChIKeyXVJPFVQTZMCYJT-XOMBGVMMSA-N
MW301.35 g/mol
LogP0.94
Rot. Bonds1

About (3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione

(3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione (PubChem CID 129170692) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione
PubChem CID129170692
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione
SMILESCC1=CC=CC2(C)N=C(C)N([C@H]3CCC(=O)NC3=O)C(=O)C12
InChIInChI=1S/C16H19N3O3/c1-9-5-4-8-16(3)13(9)15(22)19(10(2)18-16)11-6-7-12(20)17-14(11)21/h4-5,8,11,13H,6-7H2,1-3H3,(H,17,20,21)/t11-,13?,16?/m0/s1
InChIKeyXVJPFVQTZMCYJT-XOMBGVMMSA-N
XLogP0.94
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethyl-4-oxo-4a,8a-dihydroquinazolin-3-yl)piperidine-2,6-dione
CID 129170693
(1S,5R)-3-[(3R)-2,6-dioxopiperidin-3-yl]-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 139075948
(3R)-3-(2,5-dioxopyrrolidin-1-yl)piperidine-2,6-dione
CID 121493318
(3R)-3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
CID 124564806
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid
CID 138696454
6-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-4-methylpyrrolo[3,4-c]pyridine-1,3-dione
CID 138046345
ethane;3-(5-methyl-2-oxo-3,4-dihydrocyclohepta[b]pyrrol-1-yl)piperidine-2,6-dione
CID 177010708
2-(2,6-dioxopiperidin-3-yl)-6-methylpyrrolo[3,4-c]pyridine-1,3-dione;ethane
CID 164919630

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione?
The IUPAC name of (3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione (CID 129170692) is (3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione?
The canonical SMILES for (3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione is CC1=CC=CC2(C)N=C(C)N([C@H]3CCC(=O)NC3=O)C(=O)C12.
What is the InChIKey of (3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione?
The InChIKey is XVJPFVQTZMCYJT-XOMBGVMMSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-9-5-4-8-16(3)13(9)15(22)19(10(2)18-16)11-6-7-12(20)17-14(11)21/h4-5,8,11,13H,6-7H2,1-3H3,(H,17,20,21)/t11-,13?,16?/m0/s1.
What are the key properties of (3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione?
(3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione has a molecular weight of 301.35 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione is sourced from PubChem (CID 129170692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).