3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

C28H24N4O4 — CID 123739737

IUPAC3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(C(c2nccc3occc23)N2CCNCC2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C28H24N4O4/c33-27-20-9-5-4-8-19(20)23(28(34)35)25(32(27)18-6-2-1-3-7-18)26(31-15-13-29-14-16-31)24-21-11-17-36-22(21)10-12-30-24/h1-12,17,26,29H,13-16H2,(H,34,35)
InChIKeyMSBLKXZRWUGMNM-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.82
Rot. Bonds5

About 3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 123739737) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID123739737
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(C(c2nccc3occc23)N2CCNCC2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C28H24N4O4/c33-27-20-9-5-4-8-19(20)23(28(34)35)25(32(27)18-6-2-1-3-7-18)26(31-15-13-29-14-16-31)24-21-11-17-36-22(21)10-12-30-24/h1-12,17,26,29H,13-16H2,(H,34,35)
InChIKeyMSBLKXZRWUGMNM-UHFFFAOYSA-N
XLogP3.82
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide
CID 44341998
5''-(4-Ethoxy-phenylcarbamoyl)-[2,2'']bipyridinyl-5-carboxylic acid
CID 14925426
5-(4-{3-[(3-methyl-2-furoyl)amino]phenoxy}pyridin-2-yl)-1H-pyrrole-3-carboxylic acid
CID 51001779
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide
CID 70675511
3-[[5-(piperidin-4-ylmethoxy)-1H-indole-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 44327292
US10106534, Example 141
CID 118597671
US10106534, Example 135
CID 118598051
US10106534, Example 136
CID 118598258
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid
CID 140861715
4-[4-[3-(4-Ethylpiperazin-1-yl)propoxy]anilino]quinoline-3-carboxylic acid
CID 122193523
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide
CID 5482004
US10106534, Example 137
CID 118597935

Frequently Asked Questions

What is the IUPAC name of 3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 123739737) is 3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is O=C(O)c1c(C(c2nccc3occc23)N2CCNCC2)n(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is MSBLKXZRWUGMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c33-27-20-9-5-4-8-19(20)23(28(34)35)25(32(27)18-6-2-1-3-7-18)26(31-15-13-29-14-16-31)24-21-11-17-36-22(21)10-12-30-24/h1-12,17,26,29H,13-16H2,(H,34,35).
What are the key properties of 3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 480.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[furo[3,2-c]pyridin-4-yl(piperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 123739737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).