4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one

C28H34N6O — CID 145371647

IUPAC4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one
SMILESNNc1nc(N)cc(C(CCNC23CCC(c4ccccc4)(CC2)C(=O)C3)c2ccccc2)c1N
InChIInChI=1S/C28H34N6O/c29-24-17-22(25(30)26(33-24)34-31)21(19-7-3-1-4-8-19)11-16-32-27-12-14-28(15-13-27,23(35)18-27)20-9-5-2-6-10-20/h1-10,17,21,32H,11-16,18,30-31H2,(H3,29,33,34)
InChIKeyKFABOCBVUOFUOA-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.87
Rot. Bonds8

About 4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one

4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one (PubChem CID 145371647) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one
PubChem CID145371647
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one
SMILESNNc1nc(N)cc(C(CCNC23CCC(c4ccccc4)(CC2)C(=O)C3)c2ccccc2)c1N
InChIInChI=1S/C28H34N6O/c29-24-17-22(25(30)26(33-24)34-31)21(19-7-3-1-4-8-19)11-16-32-27-12-14-28(15-13-27,23(35)18-27)20-9-5-2-6-10-20/h1-10,17,21,32H,11-16,18,30-31H2,(H3,29,33,34)
InChIKeyKFABOCBVUOFUOA-UHFFFAOYSA-N
XLogP3.87
TPSA132.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[2,2-Difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
CID 145371760
3-[[3-(3,6-Diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol
CID 145371826
6-Hydrazinyl-4-[1-phenyl-3-[[4-phenyl-1-(trifluoromethyl)cyclohexyl]amino]propyl]pyridine-2,5-diamine
CID 145371873
4-[1-[3-(Aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine
CID 130451134
3-[3-Amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal
CID 130451178
3-[[[3-(3,6-Diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide
CID 145371690
3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide
CID 145371694
4-[1-[4-(Aminomethyl)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine
CID 145371773
Benzene;6-hydrazinyl-4-[3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyridine-2,5-diamine
CID 145371803
2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide
CID 145371825
5-(3,6-Diamino-2-hydrazinyl-4-pyridinyl)-1,5-diphenylpentan-2-one
CID 145371852
6-Hydrazinyl-4-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,5-diamine
CID 145371910

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one?
The IUPAC name of 4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one (CID 145371647) is 4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one.
What is the SMILES notation for 4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one?
The canonical SMILES for 4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one is NNc1nc(N)cc(C(CCNC23CCC(c4ccccc4)(CC2)C(=O)C3)c2ccccc2)c1N.
What is the InChIKey of 4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one?
The InChIKey is KFABOCBVUOFUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O/c29-24-17-22(25(30)26(33-24)34-31)21(19-7-3-1-4-8-19)11-16-32-27-12-14-28(15-13-27,23(35)18-27)20-9-5-2-6-10-20/h1-10,17,21,32H,11-16,18,30-31H2,(H3,29,33,34).
What are the key properties of 4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one?
4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one has a molecular weight of 470.62 g/mol, XLogP of 3.87, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 145371647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).