4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine

C32H41N5O — CID 145371717

IUPAC4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine
SMILESNc1cc(C(CCN(CC2CCO2)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c(N)c(N)n1
InChIInChI=1S/C32H41N5O/c33-28-21-27(29(34)30(35)36-28)26(23-7-3-1-4-8-23)11-19-37(22-25-12-20-38-25)32-16-13-31(14-17-32,15-18-32)24-9-5-2-6-10-24/h1-10,21,25-26H,11-20,22,34H2,(H4,33,35,36)
InChIKeyLYRUMNJBUDHEKX-UHFFFAOYSA-N
MW511.71 g/mol
LogP5.49
Rot. Bonds9

About 4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine

4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine (PubChem CID 145371717) has the molecular formula C32H41N5O and a molecular weight of 511.71 g/mol. Its IUPAC name is 4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine.

Molecular Properties

Compound Name4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine
PubChem CID145371717
Molecular FormulaC32H41N5O
Molecular Weight511.71 g/mol
Exact Mass511.33
IUPAC Name4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine
SMILESNc1cc(C(CCN(CC2CCO2)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c(N)c(N)n1
InChIInChI=1S/C32H41N5O/c33-28-21-27(29(34)30(35)36-28)26(23-7-3-1-4-8-23)11-19-37(22-25-12-20-38-25)32-16-13-31(14-17-32,15-18-32)24-9-5-2-6-10-24/h1-10,21,25-26H,11-20,22,34H2,(H4,33,35,36)
InChIKeyLYRUMNJBUDHEKX-UHFFFAOYSA-N
XLogP5.49
TPSA103.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine?
The IUPAC name of 4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine (CID 145371717) is 4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine.
What is the SMILES notation for 4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine?
The canonical SMILES for 4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine is Nc1cc(C(CCN(CC2CCO2)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c(N)c(N)n1.
What is the InChIKey of 4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine?
The InChIKey is LYRUMNJBUDHEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O/c33-28-21-27(29(34)30(35)36-28)26(23-7-3-1-4-8-23)11-19-37(22-25-12-20-38-25)32-16-13-31(14-17-32,15-18-32)24-9-5-2-6-10-24/h1-10,21,25-26H,11-20,22,34H2,(H4,33,35,36).
What are the key properties of 4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine?
4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine has a molecular weight of 511.71 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine is sourced from PubChem (CID 145371717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).