1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol

C31H38N6O — CID 138529927

About 1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol

1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol (PubChem CID 138529927) has the molecular formula C31H38N6O and a molecular weight of 510.69 g/mol. Its IUPAC name is 1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
• PubChem CID: 138529927
• Molecular Formula: C31H38N6O
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.31
• IUPAC Name: 1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
• SMILES: CC(C)(C)c1cccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)n1
• InChI: InChI=1S/C31H38N6O/c1-31(2,3)30-15-10-14-28(35-30)22-37(21-27-13-6-9-18-34-27)24-29(38)23-36(19-25-11-4-7-16-32-25)20-26-12-5-8-17-33-26/h4-18,29,38H,19-24H2,1-3H3
• InChIKey: NCDHQJUTXQIZPM-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol?

The IUPAC name of 1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol (CID 138529927) is 1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol.

What is the SMILES notation for 1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol?

The canonical SMILES for 1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol is CC(C)(C)c1cccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)n1.

What is the InChIKey of 1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol?

The InChIKey is NCDHQJUTXQIZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O/c1-31(2,3)30-15-10-14-28(35-30)22-37(21-27-13-6-9-18-34-27)24-29(38)23-36(19-25-11-4-7-16-32-25)20-26-12-5-8-17-33-26/h4-18,29,38H,19-24H2,1-3H3.

What are the key properties of 1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol?

1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol has a molecular weight of 510.69 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 138529927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).