6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane

C27H43F2N4O2P — CID 171837877

IUPAC6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane
SMILESCC.CC(/C=C(\N)NC1CCCN(CC2CC3(CC(O)C3)C2)C1)=C(/N)c1ccc(C(F)(F)P)cc1O
InChIInChI=1S/C25H37F2N4O2P.C2H6/c1-15(23(29)20-5-4-17(8-21(20)33)25(26,27)34)7-22(28)30-18-3-2-6-31(14-18)13-16-9-24(10-16)11-19(32)12-24;1-2/h4-5,7-8,16,18-19,30,32-33H,2-3,6,9-14,28-29,34H2,1H3;1-2H3/b22-7+,23-15-;
InChIKeyABYLMQFGJSPRJN-ATWIFUTLSA-N
MW524.64 g/mol
LogP4.44
Rot. Bonds7

About 6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane

6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane (PubChem CID 171837877) has the molecular formula C27H43F2N4O2P and a molecular weight of 524.64 g/mol. Its IUPAC name is 6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane.

Molecular Properties

Compound Name6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane
PubChem CID171837877
Molecular FormulaC27H43F2N4O2P
Molecular Weight524.64 g/mol
Exact Mass524.31
IUPAC Name6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane
SMILESCC.CC(/C=C(\N)NC1CCCN(CC2CC3(CC(O)C3)C2)C1)=C(/N)c1ccc(C(F)(F)P)cc1O
InChIInChI=1S/C25H37F2N4O2P.C2H6/c1-15(23(29)20-5-4-17(8-21(20)33)25(26,27)34)7-22(28)30-18-3-2-6-31(14-18)13-16-9-24(10-16)11-19(32)12-24;1-2/h4-5,7-8,16,18-19,30,32-33H,2-3,6,9-14,28-29,34H2,1H3;1-2H3/b22-7+,23-15-;
InChIKeyABYLMQFGJSPRJN-ATWIFUTLSA-N
XLogP4.44
TPSA107.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane with MolForge

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Related Compounds

3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol
CID 171837764
2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
CID 171837785
[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone
CID 171837798
2-[(1Z,3E)-1,4-diamino-4-[[1-(2-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
CID 171837803
2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol;ethane
CID 171837853
2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol
CID 171837854
2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 171837869
6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol
CID 171837878
1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol
CID 171837879
3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane
CID 171837892
1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol;ethane
CID 171837903
2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol
CID 171837908

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane?
The IUPAC name of 6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane (CID 171837877) is 6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane.
What is the SMILES notation for 6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane?
The canonical SMILES for 6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane is CC.CC(/C=C(\N)NC1CCCN(CC2CC3(CC(O)C3)C2)C1)=C(/N)c1ccc(C(F)(F)P)cc1O.
What is the InChIKey of 6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane?
The InChIKey is ABYLMQFGJSPRJN-ATWIFUTLSA-N. The full InChI is InChI=1S/C25H37F2N4O2P.C2H6/c1-15(23(29)20-5-4-17(8-21(20)33)25(26,27)34)7-22(28)30-18-3-2-6-31(14-18)13-16-9-24(10-16)11-19(32)12-24;1-2/h4-5,7-8,16,18-19,30,32-33H,2-3,6,9-14,28-29,34H2,1H3;1-2H3/b22-7+,23-15-;.
What are the key properties of 6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane?
6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane has a molecular weight of 524.64 g/mol, XLogP of 4.44, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[[(1E,3Z)-1,4-diamino-4-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol;ethane is sourced from PubChem (CID 171837877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).