4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid

C38H31N5O6 — CID 70436813

IUPAC4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
SMILESCC1=C(C(=O)OC(c2cccnc2)c2cccnc2)C(c2ccc(C(=O)O)cc2)C(C(=O)OC(c2cccnc2)c2cccnc2)=C(C)N1
InChIInChI=1S/C38H31N5O6/c1-23-31(37(46)48-34(27-7-3-15-39-19-27)28-8-4-16-40-20-28)33(25-11-13-26(14-12-25)36(44)45)32(24(2)43-23)38(47)49-35(29-9-5-17-41-21-29)30-10-6-18-42-22-30/h3-22,33-35,43H,1-2H3,(H,44,45)
InChIKeyHFCBQHWYNHEOLM-UHFFFAOYSA-N
MW653.70 g/mol
LogP5.87
Rot. Bonds10

About 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid

4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid (PubChem CID 70436813) has the molecular formula C38H31N5O6 and a molecular weight of 653.70 g/mol. Its IUPAC name is 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
PubChem CID70436813
Molecular FormulaC38H31N5O6
Molecular Weight653.70 g/mol
Exact Mass653.23
IUPAC Name4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
SMILESCC1=C(C(=O)OC(c2cccnc2)c2cccnc2)C(c2ccc(C(=O)O)cc2)C(C(=O)OC(c2cccnc2)c2cccnc2)=C(C)N1
InChIInChI=1S/C38H31N5O6/c1-23-31(37(46)48-34(27-7-3-15-39-19-27)28-8-4-16-40-20-28)33(25-11-13-26(14-12-25)36(44)45)32(24(2)43-23)38(47)49-35(29-9-5-17-41-21-29)30-10-6-18-42-22-30/h3-22,33-35,43H,1-2H3,(H,44,45)
InChIKeyHFCBQHWYNHEOLM-UHFFFAOYSA-N
XLogP5.87
TPSA153.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.70
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid?
The IUPAC name of 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid (CID 70436813) is 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid is CC1=C(C(=O)OC(c2cccnc2)c2cccnc2)C(c2ccc(C(=O)O)cc2)C(C(=O)OC(c2cccnc2)c2cccnc2)=C(C)N1.
What is the InChIKey of 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid?
The InChIKey is HFCBQHWYNHEOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N5O6/c1-23-31(37(46)48-34(27-7-3-15-39-19-27)28-8-4-16-40-20-28)33(25-11-13-26(14-12-25)36(44)45)32(24(2)43-23)38(47)49-35(29-9-5-17-41-21-29)30-10-6-18-42-22-30/h3-22,33-35,43H,1-2H3,(H,44,45).
What are the key properties of 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid?
4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid has a molecular weight of 653.70 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid is sourced from PubChem (CID 70436813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).