tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C30H29N5O5 — CID 67981781

IUPACtert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2ccc(-c3cncc(C#N)c3)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H29N5O5/c1-29(2,3)39-27(37)35(28(38)40-30(4,5)6)26-33-24-13-12-20(21-14-19(16-31)17-32-18-21)15-23(24)25(36)34(26)22-10-8-7-9-11-22/h7-15,17-18H,1-6H3
InChIKeyKTKLAIVUQLREBY-UHFFFAOYSA-N
MW539.59 g/mol
LogP6.00
Rot. Bonds3

About tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 67981781) has the molecular formula C30H29N5O5 and a molecular weight of 539.59 g/mol. Its IUPAC name is tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID67981781
Molecular FormulaC30H29N5O5
Molecular Weight539.59 g/mol
Exact Mass539.22
IUPAC Nametert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2ccc(-c3cncc(C#N)c3)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H29N5O5/c1-29(2,3)39-27(37)35(28(38)40-30(4,5)6)26-33-24-13-12-20(21-14-19(16-31)17-32-18-21)15-23(24)25(36)34(26)22-10-8-7-9-11-22/h7-15,17-18H,1-6H3
InChIKeyKTKLAIVUQLREBY-UHFFFAOYSA-N
XLogP6.00
TPSA127.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123785985
5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)pyridine-3-carbonitrile
CID 67982930
5-[6-(7,9-diphenylcarbazol-2-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118397427
5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile
CID 126542126
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-3-cyanobenzenesulfonamide
CID 57405148
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]pyridine-4-carbonitrile;4-[3-(6,9-diphenylcarbazol-3-yl)phenyl]pyridine-2-carbonitrile;5-[3-(6,9-diphenylcarbazol-3-yl)phenyl]pyridine-3-carbonitrile
CID 162039390
2-methyl-3,6-diphenylquinazolin-4-one
CID 155516068
tert-butyl N-[6-(5-cyano-3-pyridinyl)-2-methyl-3-pyridinyl]carbamate
CID 130471260
5-[4-[5-[4-(5-cyano-3-pyridinyl)phenyl]-7-phenylbenzo[g]carbazol-9-yl]phenyl]pyridine-3-carbonitrile
CID 118397694
5-[3,5-di(carbazol-9-yl)phenyl]pyridine-3-carbonitrile
CID 132545702
5-[4-(8-phenyldibenzothiophen-2-yl)phenyl]pyridine-3-carbonitrile
CID 118397183
5-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]pyridine-3-carbonitrile;methanamine
CID 142280805

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 67981781) is tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2ccc(-c3cncc(C#N)c3)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KTKLAIVUQLREBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5/c1-29(2,3)39-27(37)35(28(38)40-30(4,5)6)26-33-24-13-12-20(21-14-19(16-31)17-32-18-21)15-23(24)25(36)34(26)22-10-8-7-9-11-22/h7-15,17-18H,1-6H3.
What are the key properties of tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 539.59 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(5-cyano-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 67981781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).