[4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate

C26H31N3O7 — CID 90450189

IUPAC[4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
SMILESCC1(C)C2CC=C(Cc3nc(-c4ccc(CN5CCC(OC(=O)O)(OC(=O)O)CC5)cc4)no3)C1C2
InChIInChI=1S/C26H31N3O7/c1-25(2)19-8-7-18(20(25)14-19)13-21-27-22(28-36-21)17-5-3-16(4-6-17)15-29-11-9-26(10-12-29,34-23(30)31)35-24(32)33/h3-7,19-20H,8-15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyHNFXXKAYLOEKSW-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.95
Rot. Bonds7

About [4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate

[4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 90450189) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is [4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
PubChem CID90450189
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name[4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
SMILESCC1(C)C2CC=C(Cc3nc(-c4ccc(CN5CCC(OC(=O)O)(OC(=O)O)CC5)cc4)no3)C1C2
InChIInChI=1S/C26H31N3O7/c1-25(2)19-8-7-18(20(25)14-19)13-21-27-22(28-36-21)17-5-3-16(4-6-17)15-29-11-9-26(10-12-29,34-23(30)31)35-24(32)33/h3-7,19-20H,8-15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyHNFXXKAYLOEKSW-UHFFFAOYSA-N
XLogP4.95
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate with MolForge

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Related Compounds

[4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450361
[4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450345
[4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450339
[4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450438
[4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450155
[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] pentyl carbonate
CID 90450416
[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate
CID 90450282
1-[(4-methylphenyl)methyl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 53278515
[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate
CID 90450307
1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
CID 25123396
1-[(4-methylphenyl)methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 53278503
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 80702356

Frequently Asked Questions

What is the IUPAC name of [4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?
The IUPAC name of [4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate (CID 90450189) is [4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?
The canonical SMILES for [4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate is CC1(C)C2CC=C(Cc3nc(-c4ccc(CN5CCC(OC(=O)O)(OC(=O)O)CC5)cc4)no3)C1C2.
What is the InChIKey of [4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?
The InChIKey is HNFXXKAYLOEKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-25(2)19-8-7-18(20(25)14-19)13-21-27-22(28-36-21)17-5-3-16(4-6-17)15-29-11-9-26(10-12-29,34-23(30)31)35-24(32)33/h3-7,19-20H,8-15H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of [4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?
[4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 497.55 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carboxyoxy-1-[[4-[5-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 90450189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).