1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine

C40H36N6O5 — CID 161111554

IUPAC1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine
SMILESNc1ccncc1.O=C(Nc1ccncc1)c1cccn(C2CCc3ccccc32)c1=O.O=C(O)c1cccn(C2CCc3ccccc32)c1=O
InChIInChI=1S/C20H17N3O2.C15H13NO3.C5H6N2/c24-19(22-15-9-11-21-12-10-15)17-6-3-13-23(20(17)25)18-8-7-14-4-1-2-5-16(14)18;17-14-12(15(18)19)6-3-9-16(14)13-8-7-10-4-1-2-5-11(10)13;6-5-1-3-7-4-2-5/h1-6,9-13,18H,7-8H2,(H,21,22,24);1-6,9,13H,7-8H2,(H,18,19);1-4H,(H2,6,7)
InChIKeyUJTIMZIAAWGOBB-UHFFFAOYSA-N
MW680.77 g/mol
LogP5.78
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine

1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine (PubChem CID 161111554) has the molecular formula C40H36N6O5 and a molecular weight of 680.77 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine
PubChem CID161111554
Molecular FormulaC40H36N6O5
Molecular Weight680.77 g/mol
Exact Mass680.27
IUPAC Name1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine
SMILESNc1ccncc1.O=C(Nc1ccncc1)c1cccn(C2CCc3ccccc32)c1=O.O=C(O)c1cccn(C2CCc3ccccc32)c1=O
InChIInChI=1S/C20H17N3O2.C15H13NO3.C5H6N2/c24-19(22-15-9-11-21-12-10-15)17-6-3-13-23(20(17)25)18-8-7-14-4-1-2-5-16(14)18;17-14-12(15(18)19)6-3-9-16(14)13-8-7-10-4-1-2-5-11(10)13;6-5-1-3-7-4-2-5/h1-6,9-13,18H,7-8H2,(H,21,22,24);1-6,9,13H,7-8H2,(H,18,19);1-4H,(H2,6,7)
InChIKeyUJTIMZIAAWGOBB-UHFFFAOYSA-N
XLogP5.78
TPSA162.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine (CID 161111554) is 1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine is Nc1ccncc1.O=C(Nc1ccncc1)c1cccn(C2CCc3ccccc32)c1=O.O=C(O)c1cccn(C2CCc3ccccc32)c1=O.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine?
The InChIKey is UJTIMZIAAWGOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2.C15H13NO3.C5H6N2/c24-19(22-15-9-11-21-12-10-15)17-6-3-13-23(20(17)25)18-8-7-14-4-1-2-5-16(14)18;17-14-12(15(18)19)6-3-9-16(14)13-8-7-10-4-1-2-5-11(10)13;6-5-1-3-7-4-2-5/h1-6,9-13,18H,7-8H2,(H,21,22,24);1-6,9,13H,7-8H2,(H,18,19);1-4H,(H2,6,7).
What are the key properties of 1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine?
1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine has a molecular weight of 680.77 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-yl)-2-oxopyridine-3-carboxylic acid;1-(2,3-dihydro-1H-inden-1-yl)-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide;pyridin-4-amine is sourced from PubChem (CID 161111554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).