ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate

C31H33N3O5 — CID 153495890

IUPACethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc3nc([C@H](CC)NC(=O)OC(C)(C)C)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C31H33N3O5/c1-6-24(33-30(37)39-31(3,4)5)27-32-25-15-11-14-23(20-16-18-21(19-17-20)29(36)38-7-2)26(25)28(35)34(27)22-12-9-8-10-13-22/h8-19,24H,6-7H2,1-5H3,(H,33,37)/t24-/m0/s1
InChIKeyVOJNYFLGIWICEA-DEOSSOPVSA-N
MW527.62 g/mol
LogP6.21
Rot. Bonds7

About ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate

ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate (PubChem CID 153495890) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
PubChem CID153495890
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Nameethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc3nc([C@H](CC)NC(=O)OC(C)(C)C)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C31H33N3O5/c1-6-24(33-30(37)39-31(3,4)5)27-32-25-15-11-14-23(20-16-18-21(19-17-20)29(36)38-7-2)26(25)28(35)34(27)22-12-9-8-10-13-22/h8-19,24H,6-7H2,1-5H3,(H,33,37)/t24-/m0/s1
InChIKeyVOJNYFLGIWICEA-DEOSSOPVSA-N
XLogP6.21
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate
CID 146634121
tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
CID 151110039
6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid
CID 137368201
tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate
CID 158403850
tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate
CID 160977053
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate
CID 158968809
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
CID 118677919
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate
CID 141459076
tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate
CID 154441229
tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate
CID 154441031

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?
The IUPAC name of ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate (CID 153495890) is ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate is CCOC(=O)c1ccc(-c2cccc3nc([C@H](CC)NC(=O)OC(C)(C)C)n(-c4ccccc4)c(=O)c23)cc1.
What is the InChIKey of ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?
The InChIKey is VOJNYFLGIWICEA-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-6-24(33-30(37)39-31(3,4)5)27-32-25-15-11-14-23(20-16-18-21(19-17-20)29(36)38-7-2)26(25)28(35)34(27)22-12-9-8-10-13-22/h8-19,24H,6-7H2,1-5H3,(H,33,37)/t24-/m0/s1.
What are the key properties of ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?
ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate has a molecular weight of 527.62 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate is sourced from PubChem (CID 153495890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).