3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole

C32H43N5O2 — CID 144727836

About 3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole

3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole (PubChem CID 144727836) has the molecular formula C32H43N5O2 and a molecular weight of 529.73 g/mol. Its IUPAC name is 3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole
• PubChem CID: 144727836
• Molecular Formula: C32H43N5O2
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.34
• IUPAC Name: 3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole
• SMILES: CC(=O)C(C)(C)N.CCC(C)C.Cc1ccc2c(c1)CN(c1ncnc3c(C)cc(-c4cnoc4)cc13)CC2
• InChI: InChI=1S/C22H20N4O.C5H11NO.C5H12/c1-14-3-4-16-5-6-26(11-18(16)7-14)22-20-9-17(19-10-25-27-12-19)8-15(2)21(20)23-13-24-22;1-4(7)5(2,3)6;1-4-5(2)3/h3-4,7-10,12-13H,5-6,11H2,1-2H3;6H2,1-3H3;5H,4H2,1-3H3
• InChIKey: WHUTWGQMMLEVKA-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole?

The IUPAC name of 3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole (CID 144727836) is 3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole.

What is the SMILES notation for 3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole?

The canonical SMILES for 3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole is CC(=O)C(C)(C)N.CCC(C)C.Cc1ccc2c(c1)CN(c1ncnc3c(C)cc(-c4cnoc4)cc13)CC2.

What is the InChIKey of 3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole?

The InChIKey is WHUTWGQMMLEVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O.C5H11NO.C5H12/c1-14-3-4-16-5-6-26(11-18(16)7-14)22-20-9-17(19-10-25-27-12-19)8-15(2)21(20)23-13-24-22;1-4(7)5(2,3)6;1-4-5(2)3/h3-4,7-10,12-13H,5-6,11H2,1-2H3;6H2,1-3H3;5H,4H2,1-3H3.

What are the key properties of 3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole?

3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole has a molecular weight of 529.73 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole is sourced from PubChem (CID 144727836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).