1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid

C32H42N2O5 — CID 21419601

IUPAC1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid
SMILESO=C(O)c1c(CCCCN2CCCCC2)cc2oc3c(C(=O)O)cccc3c2c1CCCCN1CCCCC1
InChIInChI=1S/C32H42N2O5/c35-31(36)26-15-11-14-25-29-24(13-4-10-21-34-18-7-2-8-19-34)28(32(37)38)23(22-27(29)39-30(25)26)12-3-9-20-33-16-5-1-6-17-33/h11,14-15,22H,1-10,12-13,16-21H2,(H,35,36)(H,37,38)
InChIKeyUNNQQVZCUZEELV-UHFFFAOYSA-N
MW534.70 g/mol
LogP6.60
Rot. Bonds12

About 1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid

1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid (PubChem CID 21419601) has the molecular formula C32H42N2O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is 1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid.

Molecular Properties

Compound Name1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid
PubChem CID21419601
Molecular FormulaC32H42N2O5
Molecular Weight534.70 g/mol
Exact Mass534.31
IUPAC Name1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid
SMILESO=C(O)c1c(CCCCN2CCCCC2)cc2oc3c(C(=O)O)cccc3c2c1CCCCN1CCCCC1
InChIInChI=1S/C32H42N2O5/c35-31(36)26-15-11-14-25-29-24(13-4-10-21-34-18-7-2-8-19-34)28(32(37)38)23(22-27(29)39-30(25)26)12-3-9-20-33-16-5-1-6-17-33/h11,14-15,22H,1-10,12-13,16-21H2,(H,35,36)(H,37,38)
InChIKeyUNNQQVZCUZEELV-UHFFFAOYSA-N
XLogP6.60
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)chromene-8-carboxamide
CID 13420536
3-[4-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid
CID 21243262
3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 13324430
3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid
CID 117171543
2-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide
CID 69180819
1-naphthalen-1-yl-6-piperidin-1-ylhexan-1-one
CID 54160942
3-chloro-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22442061
1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine
CID 174695142
1-(3-aminopropyl)-2-methyl-3-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 83947165
2-(4-piperazin-1-ylbutyl)benzoic acid
CID 83954010
2-(2-pyrrolidin-1-ylethyl)-1-benzofuran-4-carboxamide
CID 175527345
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid?
The IUPAC name of 1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid (CID 21419601) is 1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid.
What is the SMILES notation for 1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid?
The canonical SMILES for 1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid is O=C(O)c1c(CCCCN2CCCCC2)cc2oc3c(C(=O)O)cccc3c2c1CCCCN1CCCCC1.
What is the InChIKey of 1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid?
The InChIKey is UNNQQVZCUZEELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O5/c35-31(36)26-15-11-14-25-29-24(13-4-10-21-34-18-7-2-8-19-34)28(32(37)38)23(22-27(29)39-30(25)26)12-3-9-20-33-16-5-1-6-17-33/h11,14-15,22H,1-10,12-13,16-21H2,(H,35,36)(H,37,38).
What are the key properties of 1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid?
1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid has a molecular weight of 534.70 g/mol, XLogP of 6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid is sourced from PubChem (CID 21419601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).