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

C30H32N6O6 — CID 123785985

IUPACtert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-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)=NO)c3)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H32N6O6/c1-29(2,3)41-27(38)36(28(39)42-30(4,5)6)26-33-23-13-12-18(19-14-20(17-32-16-19)24(31)34-40)15-22(23)25(37)35(26)21-10-8-7-9-11-21/h7-17,40H,1-6H3,(H2,31,34)
InChIKeyLXJDAKVYGLLDKC-UHFFFAOYSA-N
MW572.62 g/mol
LogP5.22
Rot. Bonds4

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

tert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 123785985) has the molecular formula C30H32N6O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is tert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID123785985
Molecular FormulaC30H32N6O6
Molecular Weight572.62 g/mol
Exact Mass572.24
IUPAC Nametert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-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)=NO)c3)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H32N6O6/c1-29(2,3)41-27(38)36(28(39)42-30(4,5)6)26-33-23-13-12-18(19-14-20(17-32-16-19)24(31)34-40)15-22(23)25(37)35(26)21-10-8-7-9-11-21/h7-17,40H,1-6H3,(H2,31,34)
InChIKeyLXJDAKVYGLLDKC-UHFFFAOYSA-N
XLogP5.22
TPSA162.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 123785985) is tert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-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-(N'-hydroxycarbamimidoyl)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-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)=NO)c3)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LXJDAKVYGLLDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O6/c1-29(2,3)41-27(38)36(28(39)42-30(4,5)6)26-33-23-13-12-18(19-14-20(17-32-16-19)24(31)34-40)15-22(23)25(37)35(26)21-10-8-7-9-11-21/h7-17,40H,1-6H3,(H2,31,34).
What are the key properties of tert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 572.62 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[5-(N'-hydroxycarbamimidoyl)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 123785985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).