3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one

C68H121N7O3 — CID 118197335

IUPAC3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one
SMILESCC1=C(N2CCC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(CC(O)c4cccc(-n5cnnn5)n4)CC3)CC2)COC1=O
InChIInChI=1S/C68H121N7O3/c1-62-64(60-78-67(62)77)74-57-53-68(54-58-74)51-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-55-73(56-52-68)59-65(76)63-49-48-50-66(70-63)75-61-69-71-72-75/h48-50,61,65,76H,2-47,51-60H2,1H3
InChIKeyVVNUWRXAJTVUJT-UHFFFAOYSA-N
MW1084.76 g/mol
LogP19.04
Rot. Bonds5

About 3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one

3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one (PubChem CID 118197335) has the molecular formula C68H121N7O3 and a molecular weight of 1084.76 g/mol. Its IUPAC name is 3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one
PubChem CID118197335
Molecular FormulaC68H121N7O3
Molecular Weight1084.76 g/mol
Exact Mass1083.95
IUPAC Name3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one
SMILESCC1=C(N2CCC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(CC(O)c4cccc(-n5cnnn5)n4)CC3)CC2)COC1=O
InChIInChI=1S/C68H121N7O3/c1-62-64(60-78-67(62)77)74-57-53-68(54-58-74)51-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-55-73(56-52-68)59-65(76)63-49-48-50-66(70-63)75-61-69-71-72-75/h48-50,61,65,76H,2-47,51-60H2,1H3
InChIKeyVVNUWRXAJTVUJT-UHFFFAOYSA-N
XLogP19.04
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.76
LogP ≤ 519.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one with MolForge

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Related Compounds

3-[9-[(2R)-2-hydroxy-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methyl-2H-furan-5-one
CID 118197048
3-[9-[2-hydroxy-2-[5-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methyl-2H-furan-5-one
CID 122668709
7-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,7-diazaspiro[3.5]nonan-3-one
CID 121345140
8-[2-hydroxy-2-[2-methoxy-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 90461601
4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
CID 144877180
3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one
CID 118196885
3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one
CID 130466458
3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione
CID 118196909
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 158674895
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557676
3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one
CID 122454048
3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
CID 123809951

Frequently Asked Questions

What is the IUPAC name of 3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one?
The IUPAC name of 3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one (CID 118197335) is 3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one?
The canonical SMILES for 3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one is CC1=C(N2CCC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(CC(O)c4cccc(-n5cnnn5)n4)CC3)CC2)COC1=O.
What is the InChIKey of 3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one?
The InChIKey is VVNUWRXAJTVUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H121N7O3/c1-62-64(60-78-67(62)77)74-57-53-68(54-58-74)51-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-55-73(56-52-68)59-65(76)63-49-48-50-66(70-63)75-61-69-71-72-75/h48-50,61,65,76H,2-47,51-60H2,1H3.
What are the key properties of 3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one?
3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one has a molecular weight of 1084.76 g/mol, XLogP of 19.04, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 118197335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).