About [4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol
[4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol (PubChem CID 156815464) has the molecular formula C25H29ClN2O3
and a molecular weight of 440.97 g/mol. Its IUPAC name is [4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol.
Molecular Properties
| Compound Name | [4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol |
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| PubChem CID | 156815464 |
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| Molecular Formula | C25H29ClN2O3 |
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| Molecular Weight | 440.97 g/mol |
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| Exact Mass | 440.19 |
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| IUPAC Name | [4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol |
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| SMILES | CCC1=CCCC=C1C(O)c1ccc(N2CCC(Oc3ncccc3Cl)C2)c(CO)c1 |
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| InChI | InChI=1S/C25H29ClN2O3/c1-2-17-6-3-4-7-21(17)24(30)18-9-10-23(19(14-18)16-29)28-13-11-20(15-28)31-25-22(26)8-5-12-27-25/h5-10,12,14,20,24,29-30H,2-4,11,13,15-16H2,1H3 |
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| InChIKey | KRBJTTDPUZKWKO-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 65.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 440.97 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol?
The IUPAC name of [4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol (CID 156815464) is [4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol.
What is the SMILES notation for [4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol?
The canonical SMILES for [4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol is CCC1=CCCC=C1C(O)c1ccc(N2CCC(Oc3ncccc3Cl)C2)c(CO)c1.
What is the InChIKey of [4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol?
The InChIKey is KRBJTTDPUZKWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-2-17-6-3-4-7-21(17)24(30)18-9-10-23(19(14-18)16-29)28-13-11-20(15-28)31-25-22(26)8-5-12-27-25/h5-10,12,14,20,24,29-30H,2-4,11,13,15-16H2,1H3.
What are the key properties of [4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol?
[4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol has a molecular weight of 440.97 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol is sourced from PubChem (CID 156815464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).