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

C29H40N6O — CID 145371664

IUPAC4-[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
SMILESC=C/C=C(\C=C)C12CCC(NCCC(c3ccccc3)c3cc(N)nc(NN)c3N)(CC1)C(OC)C2
InChIInChI=1S/C29H40N6O/c1-4-9-21(5-2)28-13-15-29(16-14-28,24(19-28)36-3)33-17-12-22(20-10-7-6-8-11-20)23-18-25(30)34-27(35-32)26(23)31/h4-11,18,22,24,33H,1-2,12-17,19,31-32H2,3H3,(H3,30,34,35)/b21-9+
InChIKeyHUNHOLAAAFFXNE-ZVBGSRNCSA-N
MW488.68 g/mol
LogP4.66
Rot. Bonds11

About 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

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 (PubChem CID 145371664) has the molecular formula C29H40N6O and a molecular weight of 488.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID145371664
Molecular FormulaC29H40N6O
Molecular Weight488.68 g/mol
Exact Mass488.33
IUPAC Name4-[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
SMILESC=C/C=C(\C=C)C12CCC(NCCC(c3ccccc3)c3cc(N)nc(NN)c3N)(CC1)C(OC)C2
InChIInChI=1S/C29H40N6O/c1-4-9-21(5-2)28-13-15-29(16-14-28,24(19-28)36-3)33-17-12-22(20-10-7-6-8-11-20)23-18-25(30)34-27(35-32)26(23)31/h4-11,18,22,24,33H,1-2,12-17,19,31-32H2,3H3,(H3,30,34,35)/b21-9+
InChIKeyHUNHOLAAAFFXNE-ZVBGSRNCSA-N
XLogP4.66
TPSA124.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.66
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
4-[1-[3-(Aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine
CID 130451134
1-Phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol
CID 145371635
Benzene;6-hydrazinyl-4-[3-(oxan-3-ylamino)-1-phenylpropyl]pyridine-2,5-diamine
CID 145371680
4-[3-[Oxetan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine
CID 145371717
(1S)-5-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol
CID 145371771
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
4-Phenyl-1-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]bicyclo[2.2.2]octan-2-ol
CID 145371879
6-Hydrazinyl-4-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,5-diamine
CID 145371910
7-[(1R)-3-[(2-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099359
7-[3-[(2-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099361

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C=C)C12CCC(NCCC(c3ccccc3)c3cc(N)nc(NN)c3N)(CC1)C(OC)C2.
What is the InChIKey of 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?
The InChIKey is HUNHOLAAAFFXNE-ZVBGSRNCSA-N. The full InChI is InChI=1S/C29H40N6O/c1-4-9-21(5-2)28-13-15-29(16-14-28,24(19-28)36-3)33-17-12-22(20-10-7-6-8-11-20)23-18-25(30)34-27(35-32)26(23)31/h4-11,18,22,24,33H,1-2,12-17,19,31-32H2,3H3,(H3,30,34,35)/b21-9+.
What are the key properties of 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?
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 has a molecular weight of 488.68 g/mol, XLogP of 4.66, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145371664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).