methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate

C24H24N2O3 — CID 155313811

IUPACmethyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NCC1CCOc2cc(-c3ccc(C)cc3)ccc21
InChIInChI=1S/C24H24N2O3/c1-16-3-5-17(6-4-16)18-7-8-20-19(10-12-29-23(20)13-18)14-26-22-15-25-11-9-21(22)24(27)28-2/h3-9,11,13,15,19,26H,10,12,14H2,1-2H3
InChIKeyKMQNUFYLQDOKIH-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.82
Rot. Bonds5

About methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate

methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate (PubChem CID 155313811) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
PubChem CID155313811
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Namemethyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NCC1CCOc2cc(-c3ccc(C)cc3)ccc21
InChIInChI=1S/C24H24N2O3/c1-16-3-5-17(6-4-16)18-7-8-20-19(10-12-29-23(20)13-18)14-26-22-15-25-11-9-21(22)24(27)28-2/h3-9,11,13,15,19,26H,10,12,14H2,1-2H3
InChIKeyKMQNUFYLQDOKIH-UHFFFAOYSA-N
XLogP4.82
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate (CID 155313811) is methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate is COC(=O)c1ccncc1NCC1CCOc2cc(-c3ccc(C)cc3)ccc21.
What is the InChIKey of methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?
The InChIKey is KMQNUFYLQDOKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-16-3-5-17(6-4-16)18-7-8-20-19(10-12-29-23(20)13-18)14-26-22-15-25-11-9-21(22)24(27)28-2/h3-9,11,13,15,19,26H,10,12,14H2,1-2H3.
What are the key properties of methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?
methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 155313811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).