5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol

C27H34N4O3 — CID 74577760

IUPAC5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
SMILESCN(CCc1ccccc1)C1C(CN(Cc2ccccn2)Cc2ccccn2)OC(CO)C1O
InChIInChI=1S/C27H34N4O3/c1-30(16-13-21-9-3-2-4-10-21)26-24(34-25(20-32)27(26)33)19-31(17-22-11-5-7-14-28-22)18-23-12-6-8-15-29-23/h2-12,14-15,24-27,32-33H,13,16-20H2,1H3
InChIKeyVASRTLAUKBWWRI-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.14
Rot. Bonds11

About 5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol

5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol (PubChem CID 74577760) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol.

Molecular Properties

Compound Name5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
PubChem CID74577760
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
SMILESCN(CCc1ccccc1)C1C(CN(Cc2ccccn2)Cc2ccccn2)OC(CO)C1O
InChIInChI=1S/C27H34N4O3/c1-30(16-13-21-9-3-2-4-10-21)26-24(34-25(20-32)27(26)33)19-31(17-22-11-5-7-14-28-22)18-23-12-6-8-15-29-23/h2-12,14-15,24-27,32-33H,13,16-20H2,1H3
InChIKeyVASRTLAUKBWWRI-UHFFFAOYSA-N
XLogP2.14
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol?
The IUPAC name of 5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol (CID 74577760) is 5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol.
What is the SMILES notation for 5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol?
The canonical SMILES for 5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol is CN(CCc1ccccc1)C1C(CN(Cc2ccccn2)Cc2ccccn2)OC(CO)C1O.
What is the InChIKey of 5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol?
The InChIKey is VASRTLAUKBWWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-30(16-13-21-9-3-2-4-10-21)26-24(34-25(20-32)27(26)33)19-31(17-22-11-5-7-14-28-22)18-23-12-6-8-15-29-23/h2-12,14-15,24-27,32-33H,13,16-20H2,1H3.
What are the key properties of 5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol?
5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol has a molecular weight of 462.59 g/mol, XLogP of 2.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol is sourced from PubChem (CID 74577760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).