butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one

C27H36N4O3 — CID 143245075

IUPACbutane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCC(O)C(=O)N1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)CC1.CCCC
InChIInChI=1S/C23H26N4O3.C4H10/c1-3-19(28)23(30)27-12-10-26(11-13-27)22-16-9-8-15(2)14-18(16)24-21(25-22)17-6-4-5-7-20(17)29;1-3-4-2/h4-9,14,19,28-29H,3,10-13H2,1-2H3;3-4H2,1-2H3
InChIKeyVBOOQEXURGTGBO-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.54
Rot. Bonds5

About butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one

butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 143245075) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Namebutane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID143245075
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Namebutane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCC(O)C(=O)N1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)CC1.CCCC
InChIInChI=1S/C23H26N4O3.C4H10/c1-3-19(28)23(30)27-12-10-26(11-13-27)22-16-9-8-15(2)14-18(16)24-21(25-22)17-6-4-5-7-20(17)29;1-3-4-2/h4-9,14,19,28-29H,3,10-13H2,1-2H3;3-4H2,1-2H3
InChIKeyVBOOQEXURGTGBO-UHFFFAOYSA-N
XLogP4.54
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one (CID 143245075) is butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one is CCC(O)C(=O)N1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)CC1.CCCC.
What is the InChIKey of butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is VBOOQEXURGTGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.C4H10/c1-3-19(28)23(30)27-12-10-26(11-13-27)22-16-9-8-15(2)14-18(16)24-21(25-22)17-6-4-5-7-20(17)29;1-3-4-2/h4-9,14,19,28-29H,3,10-13H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one?
butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 464.61 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 143245075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).