4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride

C34H43FN6O6S — CID 166634108

IUPAC4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride
SMILESC#CCCCCNC(=O)C12CCC(c3nc4c([nH]3)c(=O)n(CCCC)c(=O)n4CCCNC(=O)c3ccc(S(=O)(=O)F)cc3)(CC1)CC2
InChIInChI=1S/C34H43FN6O6S/c1-3-5-7-8-20-37-31(44)34-17-14-33(15-18-34,16-19-34)30-38-26-27(39-30)40(32(45)41(29(26)43)22-6-4-2)23-9-21-36-28(42)24-10-12-25(13-11-24)48(35,46)47/h1,10-13H,4-9,14-23H2,2H3,(H,36,42)(H,37,44)(H,38,39)
InChIKeyMNFYVRVTDSODIK-UHFFFAOYSA-N
MW682.82 g/mol
LogP3.68
Rot. Bonds15

About 4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride

4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride (PubChem CID 166634108) has the molecular formula C34H43FN6O6S and a molecular weight of 682.82 g/mol. Its IUPAC name is 4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride
PubChem CID166634108
Molecular FormulaC34H43FN6O6S
Molecular Weight682.82 g/mol
Exact Mass682.29
IUPAC Name4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride
SMILESC#CCCCCNC(=O)C12CCC(c3nc4c([nH]3)c(=O)n(CCCC)c(=O)n4CCCNC(=O)c3ccc(S(=O)(=O)F)cc3)(CC1)CC2
InChIInChI=1S/C34H43FN6O6S/c1-3-5-7-8-20-37-31(44)34-17-14-33(15-18-34,16-19-34)30-38-26-27(39-30)40(32(45)41(29(26)43)22-6-4-2)23-9-21-36-28(42)24-10-12-25(13-11-24)48(35,46)47/h1,10-13H,4-9,14-23H2,2H3,(H,36,42)(H,37,44)(H,38,39)
InChIKeyMNFYVRVTDSODIK-UHFFFAOYSA-N
XLogP3.68
TPSA165.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.82
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride
CID 166632646
4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride
CID 10390375
N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
CID 59405193
4-[3-[2-(4-hydroxyphenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767719
4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride
CID 155513958
4-[3-(2-methoxyethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767702
N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
CID 18767743
methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate
CID 11995553
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-oxo-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid
CID 139949537
2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
CID 18767669
8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride (CID 166634108) is 4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride is C#CCCCCNC(=O)C12CCC(c3nc4c([nH]3)c(=O)n(CCCC)c(=O)n4CCCNC(=O)c3ccc(S(=O)(=O)F)cc3)(CC1)CC2.
What is the InChIKey of 4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride?
The InChIKey is MNFYVRVTDSODIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN6O6S/c1-3-5-7-8-20-37-31(44)34-17-14-33(15-18-34,16-19-34)30-38-26-27(39-30)40(32(45)41(29(26)43)22-6-4-2)23-9-21-36-28(42)24-10-12-25(13-11-24)48(35,46)47/h1,10-13H,4-9,14-23H2,2H3,(H,36,42)(H,37,44)(H,38,39).
What are the key properties of 4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride?
4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride has a molecular weight of 682.82 g/mol, XLogP of 3.68, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 166634108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).