tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate

C25H27N3O3 — CID 151110039

IUPACtert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
SMILESCC#Cc1cccc2nc([C@H](CC)NC(=O)OC(C)(C)C)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C25H27N3O3/c1-6-12-17-13-11-16-20-21(17)23(29)28(18-14-9-8-10-15-18)22(26-20)19(7-2)27-24(30)31-25(3,4)5/h8-11,13-16,19H,7H2,1-5H3,(H,27,30)/t19-/m0/s1
InChIKeyMPXWAVZEKHAYNK-IBGZPJMESA-N
MW417.51 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate

tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate (PubChem CID 151110039) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
PubChem CID151110039
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nametert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
SMILESCC#Cc1cccc2nc([C@H](CC)NC(=O)OC(C)(C)C)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C25H27N3O3/c1-6-12-17-13-11-16-20-21(17)23(29)28(18-14-9-8-10-15-18)22(26-20)19(7-2)27-24(30)31-25(3,4)5/h8-11,13-16,19H,7H2,1-5H3,(H,27,30)/t19-/m0/s1
InChIKeyMPXWAVZEKHAYNK-IBGZPJMESA-N
XLogP4.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
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-[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
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-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate
CID 154441031
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
1-(5-cyano-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90233173

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate (CID 151110039) is tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate is CC#Cc1cccc2nc([C@H](CC)NC(=O)OC(C)(C)C)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate?
The InChIKey is MPXWAVZEKHAYNK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N3O3/c1-6-12-17-13-11-16-20-21(17)23(29)28(18-14-9-8-10-15-18)22(26-20)19(7-2)27-24(30)31-25(3,4)5/h8-11,13-16,19H,7H2,1-5H3,(H,27,30)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate?
tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate has a molecular weight of 417.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate is sourced from PubChem (CID 151110039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).