tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate

C24H25ClN4O3 — CID 154441031

IUPACtert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C#N)c1
InChIInChI=1S/C24H25ClN4O3/c1-5-8-19(28-23(31)32-24(2,3)4)21-27-18-12-7-11-17(25)20(18)22(30)29(21)16-10-6-9-15(13-16)14-26/h6-7,9-13,19H,5,8H2,1-4H3,(H,28,31)/t19-/m0/s1
InChIKeyCKVNVJNHOHTXRI-IBGZPJMESA-N
MW452.94 g/mol
LogP5.28
Rot. Bonds5

About tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate

tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate (PubChem CID 154441031) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate
PubChem CID154441031
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Nametert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C#N)c1
InChIInChI=1S/C24H25ClN4O3/c1-5-8-19(28-23(31)32-24(2,3)4)21-27-18-12-7-11-17(25)20(18)22(30)29(21)16-10-6-9-15(13-16)14-26/h6-7,9-13,19H,5,8H2,1-4H3,(H,28,31)/t19-/m0/s1
InChIKeyCKVNVJNHOHTXRI-IBGZPJMESA-N
XLogP5.28
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]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-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
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-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279
tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
CID 118571563
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235379
tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
CID 151110039
tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235309
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
2,4-diamino-6-[[1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90235213
2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid
CID 118571556
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-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 140645682

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate (CID 154441031) is tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate is CCC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate?
The InChIKey is CKVNVJNHOHTXRI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-5-8-19(28-23(31)32-24(2,3)4)21-27-18-12-7-11-17(25)20(18)22(30)29(21)16-10-6-9-15(13-16)14-26/h6-7,9-13,19H,5,8H2,1-4H3,(H,28,31)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate?
tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate has a molecular weight of 452.94 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate is sourced from PubChem (CID 154441031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).