4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid

C26H31N3O4 — CID 122574187

IUPAC4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESCc1ccc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)O)CC4(C)C)cc3n2)cc1
InChIInChI=1S/C26H31N3O4/c1-16-7-9-17(10-8-16)19-13-18(25(2,3)4)22-20(27-19)14-21(33-22)23(30)29-12-11-28(24(31)32)15-26(29,5)6/h7-10,13-14H,11-12,15H2,1-6H3,(H,31,32)
InChIKeySJGHGAVCVLJMGA-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.32
Rot. Bonds2

About 4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid

4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (PubChem CID 122574187) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
PubChem CID122574187
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESCc1ccc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)O)CC4(C)C)cc3n2)cc1
InChIInChI=1S/C26H31N3O4/c1-16-7-9-17(10-8-16)19-13-18(25(2,3)4)22-20(27-19)14-21(33-22)23(30)29-12-11-28(24(31)32)15-26(29,5)6/h7-10,13-14H,11-12,15H2,1-6H3,(H,31,32)
InChIKeySJGHGAVCVLJMGA-UHFFFAOYSA-N
XLogP5.32
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
CID 122573933
4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
CID 122573851
6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid
CID 134296865
1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 134296899
4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1,3,3-trimethylpiperazin-2-one
CID 122573910
1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one
CID 134296708
1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
CID 122573970
2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid
CID 134296837
2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid
CID 134296694
[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 134296913
4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
CID 122573884
5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid
CID 134296673

Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (CID 122574187) is 4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is Cc1ccc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)O)CC4(C)C)cc3n2)cc1.
What is the InChIKey of 4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The InChIKey is SJGHGAVCVLJMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-16-7-9-17(10-8-16)19-13-18(25(2,3)4)22-20(27-19)14-21(33-22)23(30)29-12-11-28(24(31)32)15-26(29,5)6/h7-10,13-14H,11-12,15H2,1-6H3,(H,31,32).
What are the key properties of 4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122574187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).