1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol

C28H35N5O — CID 145371635

IUPAC1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol
SMILESNc1cc(C(CCNC23CCC(c4ccccc4)(CC2)C(O)C3)c2ccccc2)c(N)c(N)n1
InChIInChI=1S/C28H35N5O/c29-24-17-22(25(30)26(31)33-24)21(19-7-3-1-4-8-19)11-16-32-27-12-14-28(15-13-27,23(34)18-27)20-9-5-2-6-10-20/h1-10,17,21,23,32,34H,11-16,18,30H2,(H4,29,31,33)
InChIKeyHCHDJXMYTGFIJQ-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.96
Rot. Bonds7

About 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol

1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol (PubChem CID 145371635) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol.

Molecular Properties

Compound Name1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol
PubChem CID145371635
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol
SMILESNc1cc(C(CCNC23CCC(c4ccccc4)(CC2)C(O)C3)c2ccccc2)c(N)c(N)n1
InChIInChI=1S/C28H35N5O/c29-24-17-22(25(30)26(31)33-24)21(19-7-3-1-4-8-19)11-16-32-27-12-14-28(15-13-27,23(34)18-27)20-9-5-2-6-10-20/h1-10,17,21,23,32,34H,11-16,18,30H2,(H4,29,31,33)
InChIKeyHCHDJXMYTGFIJQ-UHFFFAOYSA-N
XLogP3.96
TPSA123.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol with MolForge

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Related Compounds

1,5-Diphenyl-5-(2,3,6-triamino-4-pyridinyl)pentan-2-ol
CID 130450718
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130451136
4-[3-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxy-1-bicyclo[2.2.2]octanyl]amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
CID 145371664
4-[[(3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol
CID 145371741
(1S)-5-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol
CID 145371771
4-(3-Amino-1-phenylpropyl)pyridine-2,3,6-triamine;5-phenylpentan-1-ol
CID 145371838
4-Phenyl-1-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol
CID 145371879
4-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-ol
CID 155099262

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol?
The IUPAC name of 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol (CID 145371635) is 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol.
What is the SMILES notation for 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol?
The canonical SMILES for 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol is Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)C(O)C3)c2ccccc2)c(N)c(N)n1.
What is the InChIKey of 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol?
The InChIKey is HCHDJXMYTGFIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c29-24-17-22(25(30)26(31)33-24)21(19-7-3-1-4-8-19)11-16-32-27-12-14-28(15-13-27,23(34)18-27)20-9-5-2-6-10-20/h1-10,17,21,23,32,34H,11-16,18,30H2,(H4,29,31,33).
What are the key properties of 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol?
1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol has a molecular weight of 457.62 g/mol, XLogP of 3.96, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol is sourced from PubChem (CID 145371635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).