1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid

C24H36N2O2 — CID 174212146

IUPAC1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid
SMILESCC(C)(C)N1C2CCCC2CC(C(=O)O)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C24H36N2O2/c1-24(2,3)26-21-10-6-7-17(21)15-20(23(27)28)22(26)16-11-13-19(14-12-16)25-18-8-4-5-9-18/h11-14,17-18,20-22,25H,4-10,15H2,1-3H3,(H,27,28)
InChIKeyXBETVNAJHCLUBB-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.46
Rot. Bonds4

About 1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid

1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid (PubChem CID 174212146) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid
PubChem CID174212146
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid
SMILESCC(C)(C)N1C2CCCC2CC(C(=O)O)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C24H36N2O2/c1-24(2,3)26-21-10-6-7-17(21)15-20(23(27)28)22(26)16-11-13-19(14-12-16)25-18-8-4-5-9-18/h11-14,17-18,20-22,25H,4-10,15H2,1-3H3,(H,27,28)
InChIKeyXBETVNAJHCLUBB-UHFFFAOYSA-N
XLogP5.46
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid (CID 174212146) is 1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid is CC(C)(C)N1C2CCCC2CC(C(=O)O)C1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of 1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid?
The InChIKey is XBETVNAJHCLUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-24(2,3)26-21-10-6-7-17(21)15-20(23(27)28)22(26)16-11-13-19(14-12-16)25-18-8-4-5-9-18/h11-14,17-18,20-22,25H,4-10,15H2,1-3H3,(H,27,28).
What are the key properties of 1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid?
1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid has a molecular weight of 384.56 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 174212146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).