3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid

C27H26N2O4 — CID 174163929

IUPAC3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid
SMILESCc1cccc(-c2oc3c(C(C)Nc4ccc(C)nc4C(=O)O)cc(C)cc3c(=O)c2C)c1
InChIInChI=1S/C27H26N2O4/c1-14-7-6-8-19(11-14)25-17(4)24(30)21-13-15(2)12-20(26(21)33-25)18(5)29-22-10-9-16(3)28-23(22)27(31)32/h6-13,18,29H,1-5H3,(H,31,32)
InChIKeyNZLXNBNCLYZJCV-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.96
Rot. Bonds5

About 3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid

3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid (PubChem CID 174163929) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid
PubChem CID174163929
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid
SMILESCc1cccc(-c2oc3c(C(C)Nc4ccc(C)nc4C(=O)O)cc(C)cc3c(=O)c2C)c1
InChIInChI=1S/C27H26N2O4/c1-14-7-6-8-19(11-14)25-17(4)24(30)21-13-15(2)12-20(26(21)33-25)18(5)29-22-10-9-16(3)28-23(22)27(31)32/h6-13,18,29H,1-5H3,(H,31,32)
InChIKeyNZLXNBNCLYZJCV-UHFFFAOYSA-N
XLogP5.96
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid with MolForge

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Related Compounds

3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid
CID 166111468
3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide
CID 170419843
5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 174163935
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270427
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167403
methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate
CID 175552287
3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane
CID 166111150
3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid
CID 174202968
6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147331
6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 166111505

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid (CID 174163929) is 3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid is Cc1cccc(-c2oc3c(C(C)Nc4ccc(C)nc4C(=O)O)cc(C)cc3c(=O)c2C)c1.
What is the InChIKey of 3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid?
The InChIKey is NZLXNBNCLYZJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-14-7-6-8-19(11-14)25-17(4)24(30)21-13-15(2)12-20(26(21)33-25)18(5)29-22-10-9-16(3)28-23(22)27(31)32/h6-13,18,29H,1-5H3,(H,31,32).
What are the key properties of 3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid?
3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 174163929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).