1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate

C24H32N4O3 — CID 87657131

IUPAC1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate
SMILESCC(C)CCNc1ncnc2ccc(C(=O)OC(C)(C)C)cc12.O=C1C2CC=CCN12
InChIInChI=1S/C18H25N3O2.C6H7NO/c1-12(2)8-9-19-16-14-10-13(17(22)23-18(3,4)5)6-7-15(14)20-11-21-16;8-6-5-3-1-2-4-7(5)6/h6-7,10-12H,8-9H2,1-5H3,(H,19,20,21);1-2,5H,3-4H2
InChIKeyDRXLQVDUARFLIT-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.20
Rot. Bonds5

About 1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate

1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate (PubChem CID 87657131) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate
PubChem CID87657131
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate
SMILESCC(C)CCNc1ncnc2ccc(C(=O)OC(C)(C)C)cc12.O=C1C2CC=CCN12
InChIInChI=1S/C18H25N3O2.C6H7NO/c1-12(2)8-9-19-16-14-10-13(17(22)23-18(3,4)5)6-7-15(14)20-11-21-16;8-6-5-3-1-2-4-7(5)6/h6-7,10-12H,8-9H2,1-5H3,(H,19,20,21);1-2,5H,3-4H2
InChIKeyDRXLQVDUARFLIT-UHFFFAOYSA-N
XLogP4.20
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate?
The IUPAC name of 1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate (CID 87657131) is 1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate.
What is the SMILES notation for 1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate?
The canonical SMILES for 1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate is CC(C)CCNc1ncnc2ccc(C(=O)OC(C)(C)C)cc12.O=C1C2CC=CCN12.
What is the InChIKey of 1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate?
The InChIKey is DRXLQVDUARFLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2.C6H7NO/c1-12(2)8-9-19-16-14-10-13(17(22)23-18(3,4)5)6-7-15(14)20-11-21-16;8-6-5-3-1-2-4-7(5)6/h6-7,10-12H,8-9H2,1-5H3,(H,19,20,21);1-2,5H,3-4H2.
What are the key properties of 1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate?
1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[4.1.0]hept-3-en-7-one;tert-butyl 4-(3-methylbutylamino)quinazoline-6-carboxylate is sourced from PubChem (CID 87657131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).