6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid

C22H28N2O3 — CID 135251140

IUPAC6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)OCC2(C)C
InChIInChI=1S/C22H28N2O3/c1-7-24(19-9-8-15(12-23-19)20(25)26)18-11-16-17(10-14(18)2)22(5,6)27-13-21(16,3)4/h8-12H,7,13H2,1-6H3,(H,25,26)
InChIKeyCEGKJTSADNYFQT-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.79
Rot. Bonds4

About 6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid

6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid (PubChem CID 135251140) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid
PubChem CID135251140
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)OCC2(C)C
InChIInChI=1S/C22H28N2O3/c1-7-24(19-9-8-15(12-23-19)20(25)26)18-11-16-17(10-14(18)2)22(5,6)27-13-21(16,3)4/h8-12H,7,13H2,1-6H3,(H,25,26)
InChIKeyCEGKJTSADNYFQT-UHFFFAOYSA-N
XLogP4.79
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid
CID 167564481
6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid
CID 10177699
6-(N-ethyl-3-methylanilino)pyridine-3-carboxylic acid
CID 61101859
6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid
CID 135254231
[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone
CID 141098987
N-ethyl-5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-amine;methane;4-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)ethenyl]benzoic acid
CID 161270562
6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]pyridine-3-carboxylic acid
CID 58641946
2-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)cyclopropyl]pyrimidine-5-carboxylic acid
CID 135239959
ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
CID 145321901
6-[ethyl(2-methylpropanoyl)amino]pyridine-3-carboxylic acid
CID 115268236
5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 10269289
6-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carboxylic acid
CID 61411567

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid (CID 135251140) is 6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid is CCN(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)OCC2(C)C.
What is the InChIKey of 6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid?
The InChIKey is CEGKJTSADNYFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-7-24(19-9-8-15(12-23-19)20(25)26)18-11-16-17(10-14(18)2)22(5,6)27-13-21(16,3)4/h8-12H,7,13H2,1-6H3,(H,25,26).
What are the key properties of 6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid?
6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 368.48 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 135251140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).