[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate

C27H21N3O4 — CID 23803038

IUPAC[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
SMILESCc1cc(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3o2)c2ccccc2n1
InChIInChI=1S/C27H21N3O4/c1-16-15-23(20-11-5-6-12-21(20)28-16)29-25(31)17(2)33-27(32)19-10-4-3-9-18(19)26-30-22-13-7-8-14-24(22)34-26/h3-15,17H,1-2H3,(H,28,29,31)
InChIKeyVQNDHQKNOQNLJC-UHFFFAOYSA-N
MW451.48 g/mol
LogP5.54
Rot. Bonds5

About [1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate

[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate (PubChem CID 23803038) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is [1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
PubChem CID23803038
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
SMILESCc1cc(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3o2)c2ccccc2n1
InChIInChI=1S/C27H21N3O4/c1-16-15-23(20-11-5-6-12-21(20)28-16)29-25(31)17(2)33-27(32)19-10-4-3-9-18(19)26-30-22-13-7-8-14-24(22)34-26/h3-15,17H,1-2H3,(H,28,29,31)
InChIKeyVQNDHQKNOQNLJC-UHFFFAOYSA-N
XLogP5.54
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773773
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773774
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 25039802
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-methylquinoline-4-carboxylate
CID 7351467
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23915939
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943968
[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23744799
methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23888076
[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23888075
[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23860201
3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid
CID 23972173
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648331

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of [1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate (CID 23803038) is [1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for [1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for [1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate is Cc1cc(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3o2)c2ccccc2n1.
What is the InChIKey of [1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The InChIKey is VQNDHQKNOQNLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-16-15-23(20-11-5-6-12-21(20)28-16)29-25(31)17(2)33-27(32)19-10-4-3-9-18(19)26-30-22-13-7-8-14-24(22)34-26/h3-15,17H,1-2H3,(H,28,29,31).
What are the key properties of [1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate has a molecular weight of 451.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 23803038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).