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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C64H82N6O9 |
| Molecular Weight | 1079.39 g/mol |
| Exact Mass | 1078.61 |
| IUPAC Name | 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 |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | ACLJSIHGZMTFQK-UHFFFAOYSA-N |
| XLogP | 7.86 |
| TPSA | 220.90 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 79 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1079.39 |
| LogP ≤ 5 | 7.86 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
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).
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Sources
- PubChem CID 157071193 — identifiers, structure, computed properties (public domain)
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