methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate

C19H17BrN2O4 — CID 166146808

IUPACmethyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1N[C@H](C)c1cc(C)cc2c(=O)cc(Br)oc12
InChIInChI=1S/C19H17BrN2O4/c1-10-7-12(18-13(8-10)15(23)9-16(20)26-18)11(2)22-14-5-4-6-21-17(14)19(24)25-3/h4-9,11,22H,1-3H3/t11-/m1/s1
InChIKeyNSCRTSXTPALMMG-LLVKDONJSA-N
MW417.26 g/mol
LogP4.22
Rot. Bonds4

About methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate

methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate (PubChem CID 166146808) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
PubChem CID166146808
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Namemethyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1N[C@H](C)c1cc(C)cc2c(=O)cc(Br)oc12
InChIInChI=1S/C19H17BrN2O4/c1-10-7-12(18-13(8-10)15(23)9-16(20)26-18)11(2)22-14-5-4-6-21-17(14)19(24)25-3/h4-9,11,22H,1-3H3/t11-/m1/s1
InChIKeyNSCRTSXTPALMMG-LLVKDONJSA-N
XLogP4.22
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate
CID 169270725
N-cyclopentyl-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carboxamide
CID 169270069
[3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carbonyl]sulfamoylcarbamic acid
CID 170339320
2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid
CID 166147013
methyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate
CID 177366659
3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide
CID 172553555
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-(oxetan-3-yl)pyridine-2-carboxamide
CID 169269360
3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 166146559

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate (CID 166146808) is methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate is COC(=O)c1ncccc1N[C@H](C)c1cc(C)cc2c(=O)cc(Br)oc12.
What is the InChIKey of methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate?
The InChIKey is NSCRTSXTPALMMG-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-10-7-12(18-13(8-10)15(23)9-16(20)26-18)11(2)22-14-5-4-6-21-17(14)19(24)25-3/h4-9,11,22H,1-3H3/t11-/m1/s1.
What are the key properties of methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate?
methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate has a molecular weight of 417.26 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 166146808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).