bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid

C28H33N3O5 — CID 118158353

IUPACbicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid
SMILESCCCCN(CCCC)C(=O)c1cnc(-c2ccc(C(=O)OC)cc2C(=O)O)[nH]1.c1cc2cc(c1)C2
InChIInChI=1S/C21H27N3O5.C7H6/c1-4-6-10-24(11-7-5-2)19(25)17-13-22-18(23-17)15-9-8-14(21(28)29-3)12-16(15)20(26)27;1-2-6-4-7(3-1)5-6/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,22,23)(H,26,27);1-4H,5H2
InChIKeyVMPXXYQRZJWYKR-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.19
Rot. Bonds10

About bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid

bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid (PubChem CID 118158353) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Namebicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid
PubChem CID118158353
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Namebicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid
SMILESCCCCN(CCCC)C(=O)c1cnc(-c2ccc(C(=O)OC)cc2C(=O)O)[nH]1.c1cc2cc(c1)C2
InChIInChI=1S/C21H27N3O5.C7H6/c1-4-6-10-24(11-7-5-2)19(25)17-13-22-18(23-17)15-9-8-14(21(28)29-3)12-16(15)20(26)27;1-2-6-4-7(3-1)5-6/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,22,23)(H,26,27);1-4H,5H2
InChIKeyVMPXXYQRZJWYKR-UHFFFAOYSA-N
XLogP5.19
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid?
The IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid (CID 118158353) is bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid.
What is the SMILES notation for bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid?
The canonical SMILES for bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid is CCCCN(CCCC)C(=O)c1cnc(-c2ccc(C(=O)OC)cc2C(=O)O)[nH]1.c1cc2cc(c1)C2.
What is the InChIKey of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid?
The InChIKey is VMPXXYQRZJWYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5.C7H6/c1-4-6-10-24(11-7-5-2)19(25)17-13-22-18(23-17)15-9-8-14(21(28)29-3)12-16(15)20(26)27;1-2-6-4-7(3-1)5-6/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,22,23)(H,26,27);1-4H,5H2.
What are the key properties of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid?
bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid has a molecular weight of 491.59 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid is sourced from PubChem (CID 118158353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).