2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid

C33H26N4O5 — CID 145054866

IUPAC2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
SMILESO=C(O)C1=CCNC(c2cc(C(=O)O)cc(C3C=C(c4coc(N(c5ccccc5)c5ccccc5)c4)C=CN3)n2)=C1
InChIInChI=1S/C33H26N4O5/c38-32(39)22-12-14-35-28(16-22)30-18-23(33(40)41)17-29(36-30)27-15-21(11-13-34-27)24-19-31(42-20-24)37(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-13,15-20,27,34-35H,14H2,(H,38,39)(H,40,41)
InChIKeyFOVVLZCNHYKFDZ-UHFFFAOYSA-N
MW558.59 g/mol
LogP6.04
Rot. Bonds8

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

2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid (PubChem CID 145054866) has the molecular formula C33H26N4O5 and a molecular weight of 558.59 g/mol. Its IUPAC name is 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
PubChem CID145054866
Molecular FormulaC33H26N4O5
Molecular Weight558.59 g/mol
Exact Mass558.19
IUPAC Name2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
SMILESO=C(O)C1=CCNC(c2cc(C(=O)O)cc(C3C=C(c4coc(N(c5ccccc5)c5ccccc5)c4)C=CN3)n2)=C1
InChIInChI=1S/C33H26N4O5/c38-32(39)22-12-14-35-28(16-22)30-18-23(33(40)41)17-29(36-30)27-15-21(11-13-34-27)24-19-31(42-20-24)37(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-13,15-20,27,34-35H,14H2,(H,38,39)(H,40,41)
InChIKeyFOVVLZCNHYKFDZ-UHFFFAOYSA-N
XLogP6.04
TPSA127.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

Dibucaine benzoate
CID 71586908
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 24830440
ethyl 4-[(2S)-2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 24831552
5-(4-Ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 66651767
Ethyl 4-[2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651803
3-[3-[3-(1,5,6,7,8,8a-Hexahydro-1,8-naphthyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-furo[2,3-b]pyridin-6-ylpropanoic acid
CID 70128156
(3R)-3-[3-[3-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-furo[2,3-b]pyridin-6-ylpropanoic acid
CID 70138172
(3S)-3-[3-[3-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-furo[2,3-b]pyridin-6-ylpropanoic acid
CID 70139211
(4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 90114169
5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]pentanedioate
CID 90961849
3-[Furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 123739737
3-[2-[[(2S)-5-(furan-3-ylmethoxycarbonylamino)-2-(quinoline-2-carbonylamino)pentanoyl]amino]phenyl]propanoic acid
CID 140082491

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-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-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid (CID 145054866) is 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-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-(N-phenylanilino)furan-3-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-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid is O=C(O)C1=CCNC(c2cc(C(=O)O)cc(C3C=C(c4coc(N(c5ccccc5)c5ccccc5)c4)C=CN3)n2)=C1.
What is the InChIKey of 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
The InChIKey is FOVVLZCNHYKFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O5/c38-32(39)22-12-14-35-28(16-22)30-18-23(33(40)41)17-29(36-30)27-15-21(11-13-34-27)24-19-31(42-20-24)37(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-13,15-20,27,34-35H,14H2,(H,38,39)(H,40,41).
What are the key properties of 2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid has a molecular weight of 558.59 g/mol, XLogP of 6.04, 8 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-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145054866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).