3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one

C27H34N4O3 — CID 143198587

IUPAC3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one
SMILESCCCC(O)(CC)CC(=O)N1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)CC1
InChIInChI=1S/C27H34N4O3/c1-4-12-27(34,5-2)18-24(33)30-13-15-31(16-14-30)26-20-11-10-19(3)17-22(20)28-25(29-26)21-8-6-7-9-23(21)32/h6-11,17,32,34H,4-5,12-16,18H2,1-3H3
InChIKeySNRCWNXPYOMPRI-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.29
Rot. Bonds7

About 3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one

3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one (PubChem CID 143198587) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one
PubChem CID143198587
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one
SMILESCCCC(O)(CC)CC(=O)N1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)CC1
InChIInChI=1S/C27H34N4O3/c1-4-12-27(34,5-2)18-24(33)30-13-15-31(16-14-30)26-20-11-10-19(3)17-22(20)28-25(29-26)21-8-6-7-9-23(21)32/h6-11,17,32,34H,4-5,12-16,18H2,1-3H3
InChIKeySNRCWNXPYOMPRI-UHFFFAOYSA-N
XLogP4.29
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one with MolForge

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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
bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride
CID 161364853
(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
1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene
CID 143198658
butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol
CID 143198431
(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
1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
CID 143198644
(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen
CID 159133211
ethyl N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135410876

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one (CID 143198587) is 3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one is CCCC(O)(CC)CC(=O)N1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)CC1.
What is the InChIKey of 3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one?
The InChIKey is SNRCWNXPYOMPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-4-12-27(34,5-2)18-24(33)30-13-15-31(16-14-30)26-20-11-10-19(3)17-22(20)28-25(29-26)21-8-6-7-9-23(21)32/h6-11,17,32,34H,4-5,12-16,18H2,1-3H3.
What are the key properties of 3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one?
3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one has a molecular weight of 462.59 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 143198587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).