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

C25H37F2N4O2P — CID 171837878

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
SMILESCC(/C=C(\N)NC1CCCN(CC2CC3(CC(O)C3)C2)C1)=C(/N)c1ccc(C(F)(F)P)cc1O
InChIInChI=1S/C25H37F2N4O2P/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/h4-5,7-8,16,18-19,30,32-33H,2-3,6,9-14,28-29,34H2,1H3/b22-7+,23-15-
InChIKeyUQYUNXCBFPYHDU-DTSTXKNKSA-N
MW494.57 g/mol
LogP3.41
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

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 (PubChem CID 171837878) has the molecular formula C25H37F2N4O2P and a molecular weight of 494.57 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.

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
PubChem CID171837878
Molecular FormulaC25H37F2N4O2P
Molecular Weight494.57 g/mol
Exact Mass494.26
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
SMILESCC(/C=C(\N)NC1CCCN(CC2CC3(CC(O)C3)C2)C1)=C(/N)c1ccc(C(F)(F)P)cc1O
InChIInChI=1S/C25H37F2N4O2P/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/h4-5,7-8,16,18-19,30,32-33H,2-3,6,9-14,28-29,34H2,1H3/b22-7+,23-15-
InChIKeyUQYUNXCBFPYHDU-DTSTXKNKSA-N
XLogP3.41
TPSA107.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.41
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'}

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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?
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 (CID 171837878) 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.
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?
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 is 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?
The InChIKey is UQYUNXCBFPYHDU-DTSTXKNKSA-N. The full InChI is InChI=1S/C25H37F2N4O2P/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/h4-5,7-8,16,18-19,30,32-33H,2-3,6,9-14,28-29,34H2,1H3/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?
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 has a molecular weight of 494.57 g/mol, XLogP of 3.41, 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 is sourced from PubChem (CID 171837878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).