bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride

C48H57ClN8O6 — CID 161364853

IUPACbis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride
SMILESCc1ccc2c(N3CCN(C(=O)C(O)C(C)C)CC3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCN(C(=O)C(O)C(C)C)CC3)nc(-c3ccccc3O)nc2c1.Cl
InChIInChI=1S/2C24H28N4O3.ClH/c2*1-15(2)21(30)24(31)28-12-10-27(11-13-28)23-17-9-8-16(3)14-19(17)25-22(26-23)18-6-4-5-7-20(18)29;/h2*4-9,14-15,21,29-30H,10-13H2,1-3H3;1H
InChIKeyVLFDTIZGCIRZRN-UHFFFAOYSA-N
MW877.49 g/mol
LogP6.37
Rot. Bonds8

About bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride

bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride (PubChem CID 161364853) has the molecular formula C48H57ClN8O6 and a molecular weight of 877.49 g/mol. Its IUPAC name is bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride.

Molecular Properties

Compound Namebis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride
PubChem CID161364853
Molecular FormulaC48H57ClN8O6
Molecular Weight877.49 g/mol
Exact Mass876.41
IUPAC Namebis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride
SMILESCc1ccc2c(N3CCN(C(=O)C(O)C(C)C)CC3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCN(C(=O)C(O)C(C)C)CC3)nc(-c3ccccc3O)nc2c1.Cl
InChIInChI=1S/2C24H28N4O3.ClH/c2*1-15(2)21(30)24(31)28-12-10-27(11-13-28)23-17-9-8-16(3)14-19(17)25-22(26-23)18-6-4-5-7-20(18)29;/h2*4-9,14-15,21,29-30H,10-13H2,1-3H3;1H
InChIKeyVLFDTIZGCIRZRN-UHFFFAOYSA-N
XLogP6.37
TPSA179.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.49
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 143245075
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one;molecular hydrogen
CID 159506141
3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
CID 143198707
2-(7-methyl-4-piperidin-1-ylquinazolin-2-yl)phenol
CID 136638558
(2R)-4-fluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;4-fluoro-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one
CID 160776153
(1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one
CID 174533107
3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one
CID 143198587
1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene
CID 143198658
(2R)-2-hydroxy-4-methyl-1-[4-(7-methyl-2-phenylquinazolin-4-yl)piperazin-1-yl]pentan-1-one
CID 70835274
(2R)-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen
CID 160603801
2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid
CID 159471122
2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]phenol;N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]-3-methylbutanamide
CID 161090945

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride?
The IUPAC name of bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride (CID 161364853) is bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride.
What is the SMILES notation for bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride?
The canonical SMILES for bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride is Cc1ccc2c(N3CCN(C(=O)C(O)C(C)C)CC3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCN(C(=O)C(O)C(C)C)CC3)nc(-c3ccccc3O)nc2c1.Cl.
What is the InChIKey of bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride?
The InChIKey is VLFDTIZGCIRZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28N4O3.ClH/c2*1-15(2)21(30)24(31)28-12-10-27(11-13-28)23-17-9-8-16(3)14-19(17)25-22(26-23)18-6-4-5-7-20(18)29;/h2*4-9,14-15,21,29-30H,10-13H2,1-3H3;1H.
What are the key properties of bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride?
bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride has a molecular weight of 877.49 g/mol, XLogP of 6.37, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride is sourced from PubChem (CID 161364853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).