3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid

C29H34N2O3 — CID 59980763

IUPAC3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid
SMILESCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CC=C(C)C)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C29H34N2O3/c1-4-30-28(32)21-10-8-20(9-11-21)27(22-6-5-7-23(16-22)29(33)34)24-17-25-12-13-26(18-24)31(25)15-14-19(2)3/h5-11,14,16,25-26H,4,12-13,15,17-18H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyAILMBPARCNWCKF-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.53
Rot. Bonds7

About 3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid

3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid (PubChem CID 59980763) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid
PubChem CID59980763
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid
SMILESCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CC=C(C)C)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C29H34N2O3/c1-4-30-28(32)21-10-8-20(9-11-21)27(22-6-5-7-23(16-22)29(33)34)24-17-25-12-13-26(18-24)31(25)15-14-19(2)3/h5-11,14,16,25-26H,4,12-13,15,17-18H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyAILMBPARCNWCKF-UHFFFAOYSA-N
XLogP5.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid?
The IUPAC name of 3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid (CID 59980763) is 3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid is CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CC=C(C)C)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid?
The InChIKey is AILMBPARCNWCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-4-30-28(32)21-10-8-20(9-11-21)27(22-6-5-7-23(16-22)29(33)34)24-17-25-12-13-26(18-24)31(25)15-14-19(2)3/h5-11,14,16,25-26H,4,12-13,15,17-18H2,1-3H3,(H,30,32)(H,33,34).
What are the key properties of 3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid?
3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid has a molecular weight of 458.60 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(ethylcarbamoyl)phenyl]-[8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid is sourced from PubChem (CID 59980763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).