bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone

C91H107N5O8 — CID 90911530

IUPACbis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone
SMILESC=CCN1CCC(C(O)(c2ccccc2)c2ccc(C(C)=O)cc2)CC1.CC(=O)c1ccc(C(O)(c2cccc(C)c2)C2CCN(C)CC2)cc1.CC(=O)c1ccc(C(O)(c2cccc(C)c2)C2CCN(C)CC2)cc1.CC(=O)c1ccc(C(O)(c2cccc3cccnc23)C2CCN(C)CC2)cc1
InChIInChI=1S/C24H26N2O2.C23H27NO2.2C22H27NO2/c1-17(27)18-8-10-20(11-9-18)24(28,21-12-15-26(2)16-13-21)22-7-3-5-19-6-4-14-25-23(19)22;1-3-15-24-16-13-22(14-17-24)23(26,20-7-5-4-6-8-20)21-11-9-19(10-12-21)18(2)25;2*1-16-5-4-6-21(15-16)22(25,20-11-13-23(3)14-12-20)19-9-7-18(8-10-19)17(2)24/h3-11,14,21,28H,12-13,15-16H2,1-2H3;3-12,22,26H,1,13-17H2,2H3;2*4-10,15,20,25H,11-14H2,1-3H3
InChIKeyPEQSLUAHNCNMPE-UHFFFAOYSA-N
MW1398.88 g/mol
LogP15.59
Rot. Bonds18

About bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone

bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone (PubChem CID 90911530) has the molecular formula C91H107N5O8 and a molecular weight of 1398.88 g/mol. Its IUPAC name is bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Namebis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone
PubChem CID90911530
Molecular FormulaC91H107N5O8
Molecular Weight1398.88 g/mol
Exact Mass1397.81
IUPAC Namebis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone
SMILESC=CCN1CCC(C(O)(c2ccccc2)c2ccc(C(C)=O)cc2)CC1.CC(=O)c1ccc(C(O)(c2cccc(C)c2)C2CCN(C)CC2)cc1.CC(=O)c1ccc(C(O)(c2cccc(C)c2)C2CCN(C)CC2)cc1.CC(=O)c1ccc(C(O)(c2cccc3cccnc23)C2CCN(C)CC2)cc1
InChIInChI=1S/C24H26N2O2.C23H27NO2.2C22H27NO2/c1-17(27)18-8-10-20(11-9-18)24(28,21-12-15-26(2)16-13-21)22-7-3-5-19-6-4-14-25-23(19)22;1-3-15-24-16-13-22(14-17-24)23(26,20-7-5-4-6-8-20)21-11-9-19(10-12-21)18(2)25;2*1-16-5-4-6-21(15-16)22(25,20-11-13-23(3)14-12-20)19-9-7-18(8-10-19)17(2)24/h3-11,14,21,28H,12-13,15-16H2,1-2H3;3-12,22,26H,1,13-17H2,2H3;2*4-10,15,20,25H,11-14H2,1-3H3
InChIKeyPEQSLUAHNCNMPE-UHFFFAOYSA-N
XLogP15.59
TPSA175.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.88
LogP ≤ 515.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone with MolForge

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Related Compounds

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-6-ylmethanone
CID 54581223
ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
CID 70687834
ethyl 4-[(E)-2-[(3S,4S,6S)-6-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
CID 70692027
2-[4-(2-Methyl-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145968108
2-[4-(4-Methyl-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145969747
[2-(o-Tolyl)pyridine]-[haloperidol]
CID 132472649
3-Quinolin-6-yl-5-quinolin-7-yl-benzoic acid
CID 131955107
2-(5,5-Dimethylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid;2-(3,3-dimethylcyclohexyl)oxycarbonylbenzoic acid;bis((5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol)
CID 418939
ethyl 4-[(E)-2-[6-[(S)-hydroxy(4-quinolyl)methyl]quinuclidin-3-yl]vinyl]benzoate
CID 71594820
ethyl 4-[(E)-2-[6-[(R)-hydroxy(4-quinolyl)methyl]quinuclidin-3-yl]vinyl]benzoate
CID 71594977
Bis(10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium);bis(2-methylterephthalate)
CID 140316946
(6,7-Dimethylisoquinolin-1-yl)-(3,5-dimethylphenyl)methanol;(6,7-dimethylisoquinolin-1-yl)-(3,5-dimethylphenyl)methanone;(6,7-dimethylisoquinolin-1-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone;6,7-dimethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]isoquinoline;1-[(3,5-dimethylphenyl)methyl]-6,7-dimethyl-3,4-dihydroisoquinoline;1-[(3,5-dimethylphenyl)methyl]-6,7-dimethylisoquinoline
CID 157293111

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone?
The IUPAC name of bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone (CID 90911530) is bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone.
What is the SMILES notation for bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone?
The canonical SMILES for bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone is C=CCN1CCC(C(O)(c2ccccc2)c2ccc(C(C)=O)cc2)CC1.CC(=O)c1ccc(C(O)(c2cccc(C)c2)C2CCN(C)CC2)cc1.CC(=O)c1ccc(C(O)(c2cccc(C)c2)C2CCN(C)CC2)cc1.CC(=O)c1ccc(C(O)(c2cccc3cccnc23)C2CCN(C)CC2)cc1.
What is the InChIKey of bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone?
The InChIKey is PEQSLUAHNCNMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2.C23H27NO2.2C22H27NO2/c1-17(27)18-8-10-20(11-9-18)24(28,21-12-15-26(2)16-13-21)22-7-3-5-19-6-4-14-25-23(19)22;1-3-15-24-16-13-22(14-17-24)23(26,20-7-5-4-6-8-20)21-11-9-19(10-12-21)18(2)25;2*1-16-5-4-6-21(15-16)22(25,20-11-13-23(3)14-12-20)19-9-7-18(8-10-19)17(2)24/h3-11,14,21,28H,12-13,15-16H2,1-2H3;3-12,22,26H,1,13-17H2,2H3;2*4-10,15,20,25H,11-14H2,1-3H3.
What are the key properties of bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone?
bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone has a molecular weight of 1398.88 g/mol, XLogP of 15.59, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 90911530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).