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

C38H31N5O6 — CID 57099634

IUPAC4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid
SMILESCC1=NC(C)=C(C(=O)OC(c2cccnc2)c2cccnc2)C(c2ccc(C(=O)O)cc2)C1C(=O)OC(c1cccnc1)c1cccnc1
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/h3-22,31,33-35H,1-2H3,(H,44,45)
InChIKeyZDLYFHWFVKXPDG-UHFFFAOYSA-N
MW653.70 g/mol
LogP6.08
Rot. Bonds10

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

4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid (PubChem CID 57099634) 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-3,4-dihydropyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid
PubChem CID57099634
Molecular FormulaC38H31N5O6
Molecular Weight653.70 g/mol
Exact Mass653.23
IUPAC Name4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid
SMILESCC1=NC(C)=C(C(=O)OC(c2cccnc2)c2cccnc2)C(c2ccc(C(=O)O)cc2)C1C(=O)OC(c1cccnc1)c1cccnc1
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/h3-22,31,33-35H,1-2H3,(H,44,45)
InChIKeyZDLYFHWFVKXPDG-UHFFFAOYSA-N
XLogP6.08
TPSA153.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.70
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Nicomol
CID 34081
ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
CID 70687834
ethyl 4-[(E)-2-[(3S,4S,6S)-6-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
CID 70692027
Isopropyl 2-(3-isopropoxycarbonyl-2-pyridyl)pyridine-3-carboxylate; ruthenium
CID 49771542
ethyl 4-[(E)-2-[6-[(S)-hydroxy(4-quinolyl)methyl]quinuclidin-3-yl]vinyl]benzoate
CID 71594820
ethyl 4-[(E)-2-[6-[(R)-hydroxy(4-quinolyl)methyl]quinuclidin-3-yl]vinyl]benzoate
CID 71594977
ethyl 6-[(3R,5S)-3,5-bis(3-ethoxycarbonyl-4-pyridinyl)cyclohexyl]pyridine-3-carboxylate
CID 17759360
4-([4,2':6',4''-Terpyridin]-4'-yl)benzoic acid
CID 102289736
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
4-[2,4-bis(trifluoromethyl)phenyl]-5-(dipyridin-3-ylmethoxycarbonyl)-2,6-diethyl-1-methyl-4H-pyridine-3-carboxylic acid
CID 53757986
5-(Dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70633670
methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid
CID 87418543

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid?
The IUPAC name of 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid (CID 57099634) is 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid is CC1=NC(C)=C(C(=O)OC(c2cccnc2)c2cccnc2)C(c2ccc(C(=O)O)cc2)C1C(=O)OC(c1cccnc1)c1cccnc1.
What is the InChIKey of 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid?
The InChIKey is ZDLYFHWFVKXPDG-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/h3-22,31,33-35H,1-2H3,(H,44,45).
What are the key properties of 4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid?
4-[3,5-bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid has a molecular weight of 653.70 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 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-3,4-dihydropyridin-4-yl]benzoic acid is sourced from PubChem (CID 57099634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).