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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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

C156H154N8O23S3 — CID 157291554

IUPAC3-[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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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
SMILESCC1=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.Cc1cccc(Oc2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)n1.O=C(O)c1ccncc1CCC1CCOc2cc(Sc3ccccc3)ccc21
InChIInChI=1S/C24H25NO3.C23H22N2O4.C23H21NO3S.C22H21NO4.2C22H21NO3S.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;1-15-3-2-4-22(25-15)29-18-7-8-19-16(10-12-28-21(19)13-18)5-6-17-14-24-11-9-20(17)23(26)27;25-23(26)21-10-12-24-15-17(21)7-6-16-11-13-27-22-14-19(8-9-20(16)22)28-18-4-2-1-3-5-18;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;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);2-4,7-9,11,13-14,16H,5-6,10,12H2,1H3,(H,26,27);1-5,8-10,12,14-16H,6-7,11,13H2,(H,25,26);3*2,5-8,10,12-13,15H,3-4,9,11H2,1H3,(H,24,25);4,7-8,10,12-13,15H,2-3,5-6,9,11H2,1H3,(H,22,23)
InChIKeyBAWBSCCVMBKDOM-UHFFFAOYSA-N
MW2605.18 g/mol
LogP35.32
Rot. Bonds38

About 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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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-(2,4-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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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 157291554) has the molecular formula C156H154N8O23S3 and a molecular weight of 2605.18 g/mol. Its IUPAC name is 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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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 Name3-[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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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 CID157291554
Molecular FormulaC156H154N8O23S3
Molecular Weight2605.18 g/mol
Exact Mass2603.03
IUPAC Name3-[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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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
SMILESCC1=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.Cc1cccc(Oc2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)n1.O=C(O)c1ccncc1CCC1CCOc2cc(Sc3ccccc3)ccc21
InChIInChI=1S/C24H25NO3.C23H22N2O4.C23H21NO3S.C22H21NO4.2C22H21NO3S.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;1-15-3-2-4-22(25-15)29-18-7-8-19-16(10-12-28-21(19)13-18)5-6-17-14-24-11-9-20(17)23(26)27;25-23(26)21-10-12-24-15-17(21)7-6-16-11-13-27-22-14-19(8-9-20(16)22)28-18-4-2-1-3-5-18;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;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);2-4,7-9,11,13-14,16H,5-6,10,12H2,1H3,(H,26,27);1-5,8-10,12,14-16H,6-7,11,13H2,(H,25,26);3*2,5-8,10,12-13,15H,3-4,9,11H2,1H3,(H,24,25);4,7-8,10,12-13,15H,2-3,5-6,9,11H2,1H3,(H,22,23)
InChIKeyBAWBSCCVMBKDOM-UHFFFAOYSA-N
XLogP35.32
TPSA451.20 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002605.18
LogP ≤ 535.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze 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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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-(2,4-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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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 157291554) is 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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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-(2,4-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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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-(2,4-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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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.Cc1cccc(Oc2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)n1.O=C(O)c1ccncc1CCC1CCOc2cc(Sc3ccccc3)ccc21.
What is the InChIKey of 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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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 BAWBSCCVMBKDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3.C23H22N2O4.C23H21NO3S.C22H21NO4.2C22H21NO3S.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;1-15-3-2-4-22(25-15)29-18-7-8-19-16(10-12-28-21(19)13-18)5-6-17-14-24-11-9-20(17)23(26)27;25-23(26)21-10-12-24-15-17(21)7-6-16-11-13-27-22-14-19(8-9-20(16)22)28-18-4-2-1-3-5-18;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;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);2-4,7-9,11,13-14,16H,5-6,10,12H2,1H3,(H,26,27);1-5,8-10,12,14-16H,6-7,11,13H2,(H,25,26);3*2,5-8,10,12-13,15H,3-4,9,11H2,1H3,(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-(2,4-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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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-(2,4-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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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 2605.18 g/mol, XLogP of 35.32, 38 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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;3-[2-[7-[(6-methyl-2-pyridinyl)oxy]-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-phenylsulfanyl-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 157291554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).