methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate

C22H25N3O5 — CID 101158627

IUPACmethyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](Nn1c([C@@H](C)OCCO)nc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C22H25N3O5/c1-15(30-13-12-26)21-23-18-11-7-6-10-17(18)22(28)25(21)24-19(14-20(27)29-2)16-8-4-3-5-9-16/h3-11,15,19,24,26H,12-14H2,1-2H3/t15-,19-/m1/s1
InChIKeyUPPYTZORHKHPQU-DNVCBOLYSA-N
MW411.46 g/mol
LogP2.31
Rot. Bonds9

About methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate

methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate (PubChem CID 101158627) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate
PubChem CID101158627
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namemethyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](Nn1c([C@@H](C)OCCO)nc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C22H25N3O5/c1-15(30-13-12-26)21-23-18-11-7-6-10-17(18)22(28)25(21)24-19(14-20(27)29-2)16-8-4-3-5-9-16/h3-11,15,19,24,26H,12-14H2,1-2H3/t15-,19-/m1/s1
InChIKeyUPPYTZORHKHPQU-DNVCBOLYSA-N
XLogP2.31
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

N-[2-[(1S)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]acetamide
CID 10912745
methyl 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanylacetate
CID 17415513
2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one
CID 101064428
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl (2R)-2-[[2-[(1S)-1-hydroxyethyl]-4-oxoquinazolin-3-yl]amino]-2-phenylpropanoate
CID 23255846
methyl 2-[2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxoquinazolin-3-yl]oxyacetate
CID 661998
N-(2-ethyl-4-oxoquinazolin-3-yl)-2-phenylbutanamide
CID 12994903
methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate
CID 8540226
CID 164840749
CID 164840749
2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide
CID 16723037
methyl 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]acetate
CID 21004517
2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one
CID 102700303

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate (CID 101158627) is methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate is COC(=O)C[C@@H](Nn1c([C@@H](C)OCCO)nc2ccccc2c1=O)c1ccccc1.
What is the InChIKey of methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate?
The InChIKey is UPPYTZORHKHPQU-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15(30-13-12-26)21-23-18-11-7-6-10-17(18)22(28)25(21)24-19(14-20(27)29-2)16-8-4-3-5-9-16/h3-11,15,19,24,26H,12-14H2,1-2H3/t15-,19-/m1/s1.
What are the key properties of methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate?
methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate has a molecular weight of 411.46 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 101158627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).