[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C22H17N5O7 — CID 43033455

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C22H17N5O7/c1-25-20(29)15-4-2-3-5-16(15)26-18(28)10-11-22(25,26)21(30)33-12-17-23-24-19(34-17)13-6-8-14(9-7-13)27(31)32/h2-9H,10-12H2,1H3
InChIKeyLYYDDFRUDAZFCX-UHFFFAOYSA-N
MW463.41 g/mol
LogP2.30
Rot. Bonds5

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 43033455) has the molecular formula C22H17N5O7 and a molecular weight of 463.41 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID43033455
Molecular FormulaC22H17N5O7
Molecular Weight463.41 g/mol
Exact Mass463.11
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C22H17N5O7/c1-25-20(29)15-4-2-3-5-16(15)26-18(28)10-11-22(25,26)21(30)33-12-17-23-24-19(34-17)13-6-8-14(9-7-13)27(31)32/h2-9H,10-12H2,1H3
InChIKeyLYYDDFRUDAZFCX-UHFFFAOYSA-N
XLogP2.30
TPSA148.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18293233
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18275898
(4-methoxyphenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16579033
quinolin-8-ylmethyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18130770
(2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 24599001
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18203608
1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8665062
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609731
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609862
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 51585340
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1H-indol-3-yl)acetate
CID 7663974

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 43033455) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is LYYDDFRUDAZFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O7/c1-25-20(29)15-4-2-3-5-16(15)26-18(28)10-11-22(25,26)21(30)33-12-17-23-24-19(34-17)13-6-8-14(9-7-13)27(31)32/h2-9H,10-12H2,1H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 463.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 43033455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).