tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate

C22H27N3O4 — CID 58252856

IUPACtert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate
SMILESC=C1CCC(n2c(C)nc3cccc(CNC(=O)OC(C)(C)C)c3c2=O)C(=O)C1
InChIInChI=1S/C22H27N3O4/c1-13-9-10-17(18(26)11-13)25-14(2)24-16-8-6-7-15(19(16)20(25)27)12-23-21(28)29-22(3,4)5/h6-8,17H,1,9-12H2,2-5H3,(H,23,28)
InChIKeyFNZNEWGSZCUMOZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate

tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate (PubChem CID 58252856) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate
PubChem CID58252856
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nametert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate
SMILESC=C1CCC(n2c(C)nc3cccc(CNC(=O)OC(C)(C)C)c3c2=O)C(=O)C1
InChIInChI=1S/C22H27N3O4/c1-13-9-10-17(18(26)11-13)25-14(2)24-16-8-6-7-15(19(16)20(25)27)12-23-21(28)29-22(3,4)5/h6-8,17H,1,9-12H2,2-5H3,(H,23,28)
InChIKeyFNZNEWGSZCUMOZ-UHFFFAOYSA-N
XLogP3.58
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea
CID 158843304
5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one
CID 58252843
2-(4-chlorophenyl)-N-[[3-(2,4-dioxocyclohexyl)-2-methyl-4-oxoquinazolin-5-yl]methyl]acetamide
CID 148731223
2-(dimethylamino)-N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-5-yl]methyl]acetamide;3,3-dimethyl-N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]butanamide;methane;N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]heptanamide;N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-5-yl]methyl]cyclopropanecarboxamide
CID 161308394
4-chloro-N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]benzamide
CID 24963674
N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(fluoromethyl)benzamide
CID 66656780
5-[3-(3,4-dichlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-(3-oxo-3-phenylpropyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]quinazolin-4-one;N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 160568514
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexanoate
CID 167386080
2-butyl-5-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one
CID 159346483
N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
CID 129170520
[(Z)-3-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methylamino]-2-hydrazinylprop-2-enyl] N-[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]carbamate
CID 176669639
[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl pyridine-2-carboxylate
CID 142699709

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate (CID 58252856) is tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate is C=C1CCC(n2c(C)nc3cccc(CNC(=O)OC(C)(C)C)c3c2=O)C(=O)C1.
What is the InChIKey of tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate?
The InChIKey is FNZNEWGSZCUMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13-9-10-17(18(26)11-13)25-14(2)24-16-8-6-7-15(19(16)20(25)27)12-23-21(28)29-22(3,4)5/h6-8,17H,1,9-12H2,2-5H3,(H,23,28).
What are the key properties of tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate?
tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate is sourced from PubChem (CID 58252856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).