3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid

C132H132N6O19S2 — CID 157450989

About 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid

3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid (PubChem CID 157450989) has the molecular formula C132H132N6O19S2 and a molecular weight of 2170.66 g/mol. Its IUPAC name is 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid
• PubChem CID: 157450989
• Molecular Formula: C132H132N6O19S2
• Molecular Weight: 2170.66 g/mol
• Exact Mass: 2168.90
• IUPAC Name: 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid
• SMILES: CC1=CC(c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)=C(C)C1.CCCc1ccc2c(c1)OCCC2CCc1cnccc1C(=O)O.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)o1.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)s1.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)s1.O=C(O)c1ccncc1CCC1CCOc2cc(C#CC3CC3)ccc21
• InChI: InChI=1S/C24H25NO3.C22H21NO4.2C22H21NO3S.C22H21NO3.C20H23NO3/c1-15-11-16(2)22(12-15)18-5-6-20-17(8-10-28-23(20)13-18)3-4-19-14-25-9-7-21(19)24(26)27;1-14-2-7-20(27-14)16-5-6-18-15(9-11-26-21(18)12-16)3-4-17-13-23-10-8-19(17)22(24)25;2*1-14-2-7-21(27-14)16-5-6-18-15(9-11-26-20(18)12-16)3-4-17-13-23-10-8-19(17)22(24)25;24-22(25)20-9-11-23-14-18(20)7-6-17-10-12-26-21-13-16(5-8-19(17)21)4-3-15-1-2-15;1-2-3-14-4-7-17-15(9-11-24-19(17)12-14)5-6-16-13-21-10-8-18(16)20(22)23/h5-7,9,12-14,17H,3-4,8,10-11H2,1-2H3,(H,26,27);3*2,5-8,10,12-13,15H,3-4,9,11H2,1H3,(H,24,25);5,8-9,11,13-15,17H,1-2,6-7,10,12H2,(H,24,25);4,7-8,10,12-13,15H,2-3,5-6,9,11H2,1H3,(H,22,23)
• InChIKey: BSULKPQACZYGAT-UHFFFAOYSA-N
• XLogP: 29.15
• TPSA: 369.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2170.66
LogP ≤ 5	29.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid (CID 157450989) is 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid is CC1=CC(c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)=C(C)C1.CCCc1ccc2c(c1)OCCC2CCc1cnccc1C(=O)O.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)o1.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)s1.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)s1.O=C(O)c1ccncc1CCC1CCOc2cc(C#CC3CC3)ccc21.

What is the InChIKey of 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?

The InChIKey is BSULKPQACZYGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3.C22H21NO4.2C22H21NO3S.C22H21NO3.C20H23NO3/c1-15-11-16(2)22(12-15)18-5-6-20-17(8-10-28-23(20)13-18)3-4-19-14-25-9-7-21(19)24(26)27;1-14-2-7-20(27-14)16-5-6-18-15(9-11-26-21(18)12-16)3-4-17-13-23-10-8-19(17)22(24)25;2*1-14-2-7-21(27-14)16-5-6-18-15(9-11-26-20(18)12-16)3-4-17-13-23-10-8-19(17)22(24)25;24-22(25)20-9-11-23-14-18(20)7-6-17-10-12-26-21-13-16(5-8-19(17)21)4-3-15-1-2-15;1-2-3-14-4-7-17-15(9-11-24-19(17)12-14)5-6-16-13-21-10-8-18(16)20(22)23/h5-7,9,12-14,17H,3-4,8,10-11H2,1-2H3,(H,26,27);3*2,5-8,10,12-13,15H,3-4,9,11H2,1H3,(H,24,25);5,8-9,11,13-15,17H,1-2,6-7,10,12H2,(H,24,25);4,7-8,10,12-13,15H,2-3,5-6,9,11H2,1H3,(H,22,23).

What are the key properties of 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?

3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid has a molecular weight of 2170.66 g/mol, XLogP of 29.15, 30 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(2,4-dimethylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylfuran-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 157450989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).