1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene

C33H40N4O3 — CID 143198658

IUPAC1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene
SMILESCOCc1ccccc1.Cc1ccc2c(N3CCN(C(=O)CCC(C)C)CC3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C25H30N4O2.C8H10O/c1-17(2)8-11-23(31)28-12-14-29(15-13-28)25-19-10-9-18(3)16-21(19)26-24(27-25)20-6-4-5-7-22(20)30;1-9-7-8-5-3-2-4-6-8/h4-7,9-10,16-17,30H,8,11-15H2,1-3H3;2-6H,7H2,1H3
InChIKeyCOQMANBSYAVOOX-UHFFFAOYSA-N
MW540.71 g/mol
LogP6.23
Rot. Bonds7

About 1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene

1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene (PubChem CID 143198658) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene.

Molecular Properties

Compound Name1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene
PubChem CID143198658
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene
SMILESCOCc1ccccc1.Cc1ccc2c(N3CCN(C(=O)CCC(C)C)CC3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C25H30N4O2.C8H10O/c1-17(2)8-11-23(31)28-12-14-29(15-13-28)25-19-10-9-18(3)16-21(19)26-24(27-25)20-6-4-5-7-22(20)30;1-9-7-8-5-3-2-4-6-8/h4-7,9-10,16-17,30H,8,11-15H2,1-3H3;2-6H,7H2,1H3
InChIKeyCOQMANBSYAVOOX-UHFFFAOYSA-N
XLogP6.23
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
CID 143198707
1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
CID 143198644
bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride
CID 161364853
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one;molecular hydrogen
CID 159506141
3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one
CID 143198587
(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
butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 143245075
2-(7-methyl-4-piperidin-1-ylquinazolin-2-yl)phenol
CID 136638558
(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen
CID 159133211
(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
2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid
CID 159471122
2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135771832

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene?
The IUPAC name of 1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene (CID 143198658) is 1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene.
What is the SMILES notation for 1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene?
The canonical SMILES for 1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene is COCc1ccccc1.Cc1ccc2c(N3CCN(C(=O)CCC(C)C)CC3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene?
The InChIKey is COQMANBSYAVOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2.C8H10O/c1-17(2)8-11-23(31)28-12-14-29(15-13-28)25-19-10-9-18(3)16-21(19)26-24(27-25)20-6-4-5-7-22(20)30;1-9-7-8-5-3-2-4-6-8/h4-7,9-10,16-17,30H,8,11-15H2,1-3H3;2-6H,7H2,1H3.
What are the key properties of 1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene?
1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene has a molecular weight of 540.71 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene is sourced from PubChem (CID 143198658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).