tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate

C31H40N4O4 — CID 160977053

IUPACtert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(N3CCC(CCC(C)=O)CC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H40N4O4/c1-6-24(33-30(38)39-31(3,4)5)28-32-25-13-10-14-26(34-19-17-22(18-20-34)16-15-21(2)36)27(25)29(37)35(28)23-11-8-7-9-12-23/h7-14,22,24H,6,15-20H2,1-5H3,(H,33,38)/t24-/m0/s1
InChIKeyJWGSJNRYPKMPHC-DEOSSOPVSA-N
MW532.69 g/mol
LogP5.95
Rot. Bonds8

About tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate

tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate (PubChem CID 160977053) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate
PubChem CID160977053
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Nametert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(N3CCC(CCC(C)=O)CC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H40N4O4/c1-6-24(33-30(38)39-31(3,4)5)28-32-25-13-10-14-26(34-19-17-22(18-20-34)16-15-21(2)36)27(25)29(37)35(28)23-11-8-7-9-12-23/h7-14,22,24H,6,15-20H2,1-5H3,(H,33,38)/t24-/m0/s1
InChIKeyJWGSJNRYPKMPHC-DEOSSOPVSA-N
XLogP5.95
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate 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

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-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
CID 151110039
3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 161234267
6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid
CID 137368201
ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
CID 153495890
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-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
CID 118677919
2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide
CID 159954452
2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide
CID 137368244
tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate
CID 154441031
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate (CID 160977053) is tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(N3CCC(CCC(C)=O)CC3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate?
The InChIKey is JWGSJNRYPKMPHC-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-6-24(33-30(38)39-31(3,4)5)28-32-25-13-10-14-26(34-19-17-22(18-20-34)16-15-21(2)36)27(25)29(37)35(28)23-11-8-7-9-12-23/h7-14,22,24H,6,15-20H2,1-5H3,(H,33,38)/t24-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate?
tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate has a molecular weight of 532.69 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate is sourced from PubChem (CID 160977053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).