methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C30H34N6O4 — CID 58809303

IUPACmethyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C30H34N6O4/c1-19(2)26(30(38)39-4)33-28-22-12-8-9-13-23(22)31-24(32-28)18-35-14-16-36(17-15-35)29(37)25-20(3)40-34-27(25)21-10-6-5-7-11-21/h5-13,19,26H,14-18H2,1-4H3,(H,31,32,33)/t26-/m0/s1
InChIKeyOWYJFYYXPMECMX-SANMLTNESA-N
MW542.64 g/mol
LogP4.16
Rot. Bonds8

About methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58809303) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID58809303
Molecular FormulaC30H34N6O4
Molecular Weight542.64 g/mol
Exact Mass542.26
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C30H34N6O4/c1-19(2)26(30(38)39-4)33-28-22-12-8-9-13-23(22)31-24(32-28)18-35-14-16-36(17-15-35)29(37)25-20(3)40-34-27(25)21-10-6-5-7-11-21/h5-13,19,26H,14-18H2,1-4H3,(H,31,32,33)/t26-/m0/s1
InChIKeyOWYJFYYXPMECMX-SANMLTNESA-N
XLogP4.16
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809476
methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809285
methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809131
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 90978264
methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809267
methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809385
ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 143396956
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58808957
methyl (2S)-2-[[2-[(4-cyclopentylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809097
(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809089
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 143397564

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 58809303) is methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is OWYJFYYXPMECMX-SANMLTNESA-N. The full InChI is InChI=1S/C30H34N6O4/c1-19(2)26(30(38)39-4)33-28-22-12-8-9-13-23(22)31-24(32-28)18-35-14-16-36(17-15-35)29(37)25-20(3)40-34-27(25)21-10-6-5-7-11-21/h5-13,19,26H,14-18H2,1-4H3,(H,31,32,33)/t26-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 542.64 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58809303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).