2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid

C41H40N4O5 — CID 145054959

IUPAC2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C2=CC(c3cc(C(=O)O)cc(C4=CC(C(=O)O)=CCN4)n3)NC=C2)o1
InChIInChI=1S/C41H40N4O5/c1-40(2,3)26-7-9-34-28(21-26)29-22-27(41(4,5)6)8-10-35(29)45(34)37-12-11-36(50-37)23-13-15-42-30(17-23)32-19-25(39(48)49)20-33(44-32)31-18-24(38(46)47)14-16-43-31/h7-15,17-22,30,42-43H,16H2,1-6H3,(H,46,47)(H,48,49)
InChIKeyAQUZZVVKPNKFJH-UHFFFAOYSA-N
MW668.79 g/mol
LogP8.26
Rot. Bonds6

About 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid

2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid (PubChem CID 145054959) has the molecular formula C41H40N4O5 and a molecular weight of 668.79 g/mol. Its IUPAC name is 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
PubChem CID145054959
Molecular FormulaC41H40N4O5
Molecular Weight668.79 g/mol
Exact Mass668.30
IUPAC Name2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C2=CC(c3cc(C(=O)O)cc(C4=CC(C(=O)O)=CCN4)n3)NC=C2)o1
InChIInChI=1S/C41H40N4O5/c1-40(2,3)26-7-9-34-28(21-26)29-22-27(41(4,5)6)8-10-35(29)45(34)37-12-11-36(50-37)23-13-15-42-30(17-23)32-19-25(39(48)49)20-33(44-32)31-18-24(38(46)47)14-16-43-31/h7-15,17-22,30,42-43H,16H2,1-6H3,(H,46,47)(H,48,49)
InChIKeyAQUZZVVKPNKFJH-UHFFFAOYSA-N
XLogP8.26
TPSA129.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid (CID 145054959) is 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C2=CC(c3cc(C(=O)O)cc(C4=CC(C(=O)O)=CCN4)n3)NC=C2)o1.
What is the InChIKey of 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
The InChIKey is AQUZZVVKPNKFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O5/c1-40(2,3)26-7-9-34-28(21-26)29-22-27(41(4,5)6)8-10-35(29)45(34)37-12-11-36(50-37)23-13-15-42-30(17-23)32-19-25(39(48)49)20-33(44-32)31-18-24(38(46)47)14-16-43-31/h7-15,17-22,30,42-43H,16H2,1-6H3,(H,46,47)(H,48,49).
What are the key properties of 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid has a molecular weight of 668.79 g/mol, XLogP of 8.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145054959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).