5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid

C27H22N4O5 — CID 91048040

IUPAC5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(Cc2cccnc2)c(C(=O)N(Cc2cccnc2)Cc2cccnc2)c1
InChIInChI=1S/C27H22N4O5/c32-25(31(16-19-5-2-8-29-14-19)17-20-6-3-9-30-15-20)23-11-21(26(33)34)12-24(27(35)36)22(23)10-18-4-1-7-28-13-18/h1-9,11-15H,10,16-17H2,(H,33,34)(H,35,36)
InChIKeyNJVZMVBIIKSKJN-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.70
Rot. Bonds9

About 5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid

5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid (PubChem CID 91048040) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is 5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid
PubChem CID91048040
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Name5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(Cc2cccnc2)c(C(=O)N(Cc2cccnc2)Cc2cccnc2)c1
InChIInChI=1S/C27H22N4O5/c32-25(31(16-19-5-2-8-29-14-19)17-20-6-3-9-30-15-20)23-11-21(26(33)34)12-24(27(35)36)22(23)10-18-4-1-7-28-13-18/h1-9,11-15H,10,16-17H2,(H,33,34)(H,35,36)
InChIKeyNJVZMVBIIKSKJN-UHFFFAOYSA-N
XLogP3.70
TPSA133.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Substituted biphenyl derivative, 36x
CID 22336121
Substituted biphenyl derivative, 36y
CID 44592693
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoic acid
CID 81689703
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737336
4-[({[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)methyl]benzoic acid
CID 1026436
Isoquinoline-7-carboxylic acid
CID 18468721
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
2-[4-[[Pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid
CID 162668994
2'-[(Pyridin-3-ylmethyl)carbamoyl]biphenyl-2-carboxylic acid
CID 759757
1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic Acid
CID 1487898
2-Naphthalenecarboxylic acid, 5,6-dihydro-7-(3-pyridinyl)-
CID 3077880

Frequently Asked Questions

What is the IUPAC name of 5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid (CID 91048040) is 5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c(Cc2cccnc2)c(C(=O)N(Cc2cccnc2)Cc2cccnc2)c1.
What is the InChIKey of 5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is NJVZMVBIIKSKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5/c32-25(31(16-19-5-2-8-29-14-19)17-20-6-3-9-30-15-20)23-11-21(26(33)34)12-24(27(35)36)22(23)10-18-4-1-7-28-13-18/h1-9,11-15H,10,16-17H2,(H,33,34)(H,35,36).
What are the key properties of 5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid?
5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 482.50 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 91048040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).