2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol

C41H44N8O4 — CID 157368456

IUPAC2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol
SMILESCCCC(O)C(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1.Oc1ccccc1-c1nc(N2CCNCC2)c2ccccc2n1
InChIInChI=1S/C23H26N4O3.C18H18N4O/c1-2-7-20(29)23(30)27-14-12-26(13-15-27)22-16-8-3-5-10-18(16)24-21(25-22)17-9-4-6-11-19(17)28;23-16-8-4-2-6-14(16)17-20-15-7-3-1-5-13(15)18(21-17)22-11-9-19-10-12-22/h3-6,8-11,20,28-29H,2,7,12-15H2,1H3;1-8,19,23H,9-12H2
InChIKeyBJLUNMLHULBZBU-UHFFFAOYSA-N
MW712.86 g/mol
LogP5.22
Rot. Bonds7

About 2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol

2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol (PubChem CID 157368456) has the molecular formula C41H44N8O4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol.

Molecular Properties

Compound Name2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol
PubChem CID157368456
Molecular FormulaC41H44N8O4
Molecular Weight712.86 g/mol
Exact Mass712.35
IUPAC Name2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol
SMILESCCCC(O)C(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1.Oc1ccccc1-c1nc(N2CCNCC2)c2ccccc2n1
InChIInChI=1S/C23H26N4O3.C18H18N4O/c1-2-7-20(29)23(30)27-14-12-26(13-15-27)22-16-8-3-5-10-18(16)24-21(25-22)17-9-4-6-11-19(17)28;23-16-8-4-2-6-14(16)17-20-15-7-3-1-5-13(15)18(21-17)22-11-9-19-10-12-22/h3-6,8-11,20,28-29H,2,7,12-15H2,1H3;1-8,19,23H,9-12H2
InChIKeyBJLUNMLHULBZBU-UHFFFAOYSA-N
XLogP5.22
TPSA151.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2r,4s)-4-(2-(2-Hydroxyphenyl)quinazolin-4-ylamino)-n,n-dimethylpyrrolidine-2-carboxamide
CID 135921380
(6E)-6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
CID 1395318
6-[4-[2-(4-morpholinyl)ethylamino]-1H-quinazolin-2-ylidene]-1-cyclohexa-2,4-dienone
CID 662183
(R)-1-(4-(2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl)piperazin-1-yl)-2-hydroxy-4,4-dimethylpentan-1-one
CID 135438360
(R)-1-(4-(2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl)piperazin-1-yl)-2-hydroxy-4-methylpentan-1-one
CID 135453120
(3S,4aS,8aS)-N-tert-butyl-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 136029372
[1-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 136105010
[1-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 136105187
4-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-2-one
CID 136105286
(3S,4aS,8aR)-N-tert-butyl-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 136105340
[1-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 136105414
1-[4-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]ethanone
CID 136105522

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol?
The IUPAC name of 2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol (CID 157368456) is 2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol.
What is the SMILES notation for 2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol?
The canonical SMILES for 2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol is CCCC(O)C(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1.Oc1ccccc1-c1nc(N2CCNCC2)c2ccccc2n1.
What is the InChIKey of 2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol?
The InChIKey is BJLUNMLHULBZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.C18H18N4O/c1-2-7-20(29)23(30)27-14-12-26(13-15-27)22-16-8-3-5-10-18(16)24-21(25-22)17-9-4-6-11-19(17)28;23-16-8-4-2-6-14(16)17-20-15-7-3-1-5-13(15)18(21-17)22-11-9-19-10-12-22/h3-6,8-11,20,28-29H,2,7,12-15H2,1H3;1-8,19,23H,9-12H2.
What are the key properties of 2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol?
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol has a molecular weight of 712.86 g/mol, XLogP of 5.22, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one;2-(4-piperazin-1-ylquinazolin-2-yl)phenol is sourced from PubChem (CID 157368456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).