2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde

C64H82N6O9 — CID 157071193

IUPAC2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde
SMILESCc1c(CC(=O)c2ccc(C=O)cn2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C.Cc1c(CC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C.NCCO
InChIInChI=1S/C32H41N3O4.C30H34N2O4.C2H7NO/c1-23-26(20-31(38)30-11-10-25(22-34-30)21-33-14-18-36)6-3-7-28(23)29-8-4-9-32(24(29)2)39-19-5-15-35-16-12-27(37)13-17-35;1-21-24(18-29(35)28-11-10-23(20-33)19-31-28)6-3-7-26(21)27-8-4-9-30(22(27)2)36-17-5-14-32-15-12-25(34)13-16-32;3-1-2-4/h3-4,6-11,22,27,33,36-37H,5,12-21H2,1-2H3;3-4,6-11,19-20,25,34H,5,12-18H2,1-2H3;4H,1-3H2
InChIKeyACLJSIHGZMTFQK-UHFFFAOYSA-N
MW1079.39 g/mol
LogP7.86
Rot. Bonds24

About 2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde

2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde (PubChem CID 157071193) has the molecular formula C64H82N6O9 and a molecular weight of 1079.39 g/mol. Its IUPAC name is 2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde
PubChem CID157071193
Molecular FormulaC64H82N6O9
Molecular Weight1079.39 g/mol
Exact Mass1078.61
IUPAC Name2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde
SMILESCc1c(CC(=O)c2ccc(C=O)cn2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C.Cc1c(CC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C.NCCO
InChIInChI=1S/C32H41N3O4.C30H34N2O4.C2H7NO/c1-23-26(20-31(38)30-11-10-25(22-34-30)21-33-14-18-36)6-3-7-28(23)29-8-4-9-32(24(29)2)39-19-5-15-35-16-12-27(37)13-17-35;1-21-24(18-29(35)28-11-10-23(20-33)19-31-28)6-3-7-26(21)27-8-4-9-30(22(27)2)36-17-5-14-32-15-12-25(34)13-16-32;3-1-2-4/h3-4,6-11,22,27,33,36-37H,5,12-21H2,1-2H3;3-4,6-11,19-20,25,34H,5,12-18H2,1-2H3;4H,1-3H2
InChIKeyACLJSIHGZMTFQK-UHFFFAOYSA-N
XLogP7.86
TPSA220.90 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001079.39
LogP ≤ 57.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde with MolForge

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Related Compounds

2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
CID 59190517
3,3-Difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane
CID 159602554
US12083118, Example 33
CID 139537287
(E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one
CID 139039804
2-N-(oxan-4-yl)-5-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-2,5-dicarboxamide
CID 90861827
N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]cyclohexyl]ethyl]-6-(pyridin-4-yloxymethyl)pyridine-3-carboxamide
CID 123845590
N-[(2S)-3-[6-[6-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]naphthalen-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]quinoline-3-carboxamide
CID 132160159
5-formyl-N-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
CID 139537239
3-[3-[3-[3-(4-Hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
CID 139537340
N-[(1R)-1-[4-[3-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-pyridinyl]methoxy]phenyl]cyclohexyl]ethyl]-6-(pyridin-4-yloxymethyl)pyridine-3-carboxamide
CID 144288079
3-Amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol
CID 145468680
1-[5-[(2-Hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone
CID 148755980

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde (CID 157071193) is 2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde is Cc1c(CC(=O)c2ccc(C=O)cn2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C.Cc1c(CC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C.NCCO.
What is the InChIKey of 2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde?
The InChIKey is ACLJSIHGZMTFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4.C30H34N2O4.C2H7NO/c1-23-26(20-31(38)30-11-10-25(22-34-30)21-33-14-18-36)6-3-7-28(23)29-8-4-9-32(24(29)2)39-19-5-15-35-16-12-27(37)13-17-35;1-21-24(18-29(35)28-11-10-23(20-33)19-31-28)6-3-7-26(21)27-8-4-9-30(22(27)2)36-17-5-14-32-15-12-25(34)13-16-32;3-1-2-4/h3-4,6-11,22,27,33,36-37H,5,12-21H2,1-2H3;3-4,6-11,19-20,25,34H,5,12-18H2,1-2H3;4H,1-3H2.
What are the key properties of 2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde?
2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde has a molecular weight of 1079.39 g/mol, XLogP of 7.86, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 157071193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).