4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine

C27H33N5O — CID 145371716

IUPAC4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine
SMILESNc1cc(C(CCNC23CCC(c4ccccc4)(CC2)OC3)c2ccccc2)c(N)c(N)n1
InChIInChI=1S/C27H33N5O/c28-23-17-22(24(29)25(30)32-23)21(19-7-3-1-4-8-19)11-16-31-26-12-14-27(15-13-26,33-18-26)20-9-5-2-6-10-20/h1-10,17,21,31H,11-16,18,29H2,(H4,28,30,32)
InChIKeyKNCWUFVIZOBDBZ-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.18
Rot. Bonds7

About 4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine

4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine (PubChem CID 145371716) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine.

Molecular Properties

Compound Name4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine
PubChem CID145371716
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine
SMILESNc1cc(C(CCNC23CCC(c4ccccc4)(CC2)OC3)c2ccccc2)c(N)c(N)n1
InChIInChI=1S/C27H33N5O/c28-23-17-22(24(29)25(30)32-23)21(19-7-3-1-4-8-19)11-16-31-26-12-14-27(15-13-26,33-18-26)20-9-5-2-6-10-20/h1-10,17,21,31H,11-16,18,29H2,(H4,28,30,32)
InChIKeyKNCWUFVIZOBDBZ-UHFFFAOYSA-N
XLogP4.18
TPSA112.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine with MolForge

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Related Compounds

4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine
CID 143055353
3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine
CID 145290383
4-(1-Phenyl-3-phenylmethoxypropyl)pyridine-2,3,6-triamine
CID 145371683
4-(3-Amino-1-phenylpropyl)-6-hydrazinylpyridine-2,5-diamine;2-phenyloxane
CID 145371810

Frequently Asked Questions

What is the IUPAC name of 4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine?
The IUPAC name of 4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine (CID 145371716) is 4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine.
What is the SMILES notation for 4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine?
The canonical SMILES for 4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine is Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)OC3)c2ccccc2)c(N)c(N)n1.
What is the InChIKey of 4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine?
The InChIKey is KNCWUFVIZOBDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c28-23-17-22(24(29)25(30)32-23)21(19-7-3-1-4-8-19)11-16-31-26-12-14-27(15-13-26,33-18-26)20-9-5-2-6-10-20/h1-10,17,21,31H,11-16,18,29H2,(H4,28,30,32).
What are the key properties of 4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine?
4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine has a molecular weight of 443.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]pyridine-2,3,6-triamine is sourced from PubChem (CID 145371716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).