3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C25H23N3O3 — CID 163514272

IUPAC3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESC#Cc1cccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)c1
InChIInChI=1S/C25H23N3O3/c1-3-17-5-4-6-19(13-17)28(2)20-7-8-21-18(10-12-31-24(21)14-20)15-27-23-16-26-11-9-22(23)25(29)30/h1,4-9,11,13-14,16,18,27H,10,12,15H2,2H3,(H,29,30)/t18-/m0/s1
InChIKeyDFIMOJGGXGGOGA-SFHVURJKSA-N
MW413.48 g/mol
LogP4.51
Rot. Bonds6

About 3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 163514272) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID163514272
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESC#Cc1cccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)c1
InChIInChI=1S/C25H23N3O3/c1-3-17-5-4-6-19(13-17)28(2)20-7-8-21-18(10-12-31-24(21)14-20)15-27-23-16-26-11-9-22(23)25(29)30/h1,4-9,11,13-14,16,18,27H,10,12,15H2,2H3,(H,29,30)/t18-/m0/s1
InChIKeyDFIMOJGGXGGOGA-SFHVURJKSA-N
XLogP4.51
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118597772
3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118598231
3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118598002
3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118598197
3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
CID 118597580
3-[[7-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118606488
methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 118598010
3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 155364443
methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 118598092
methyl 3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 118598005
3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
CID 118598154
3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 77105139

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 163514272) is 3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is C#Cc1cccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)c1.
What is the InChIKey of 3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is DFIMOJGGXGGOGA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-3-17-5-4-6-19(13-17)28(2)20-7-8-21-18(10-12-31-24(21)14-20)15-27-23-16-26-11-9-22(23)25(29)30/h1,4-9,11,13-14,16,18,27H,10,12,15H2,2H3,(H,29,30)/t18-/m0/s1.
What are the key properties of 3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 163514272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).