[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate

C29H26N4O4 — CID 46809068

IUPAC[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2c(=O)n1C1CC1)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N4O4/c34-26(31-32-28(20-9-3-1-4-10-20)21-11-5-2-6-12-21)19-37-27(35)18-17-25-30-24-14-8-7-13-23(24)29(36)33(25)22-15-16-22/h1-14,22H,15-19H2,(H,31,34)
InChIKeyIFGNEOGXKMPXMQ-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.78
Rot. Bonds9

About [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate

[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 46809068) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID46809068
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2c(=O)n1C1CC1)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N4O4/c34-26(31-32-28(20-9-3-1-4-10-20)21-11-5-2-6-12-21)19-37-27(35)18-17-25-30-24-14-8-7-13-23(24)29(36)33(25)22-15-16-22/h1-14,22H,15-19H2,(H,31,34)
InChIKeyIFGNEOGXKMPXMQ-UHFFFAOYSA-N
XLogP3.78
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-2-oxoethyl) 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43050906
[2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 39751306
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoic acid
CID 7131753
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 33421215
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43025402
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43029303
methyl 5-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoyloxymethyl]furan-2-carboxylate
CID 43025388
methyl 2-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580760
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-(9H-xanthen-9-yl)propanamide
CID 56547700
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 55362071
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009414
(5-chloro-2-methoxyphenyl)methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43015446

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate (CID 46809068) is [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2c(=O)n1C1CC1)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is IFGNEOGXKMPXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c34-26(31-32-28(20-9-3-1-4-10-20)21-11-5-2-6-12-21)19-37-27(35)18-17-25-30-24-14-8-7-13-23(24)29(36)33(25)22-15-16-22/h1-14,22H,15-19H2,(H,31,34).
What are the key properties of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 494.55 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 46809068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).