methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate

C25H26N2O3 — CID 149173711

IUPACmethyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1CCOc2cc(N(C)c3ccccc3)ccc21
InChIInChI=1S/C25H26N2O3/c1-27(20-6-4-3-5-7-20)21-10-11-22-18(13-15-30-24(22)16-21)8-9-19-17-26-14-12-23(19)25(28)29-2/h3-7,10-12,14,16-18H,8-9,13,15H2,1-2H3/t18-/m1/s1
InChIKeyWZODDDWOQVWYBY-GOSISDBHSA-N
MW402.49 g/mol
LogP5.14
Rot. Bonds6

About methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate

methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate (PubChem CID 149173711) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
PubChem CID149173711
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namemethyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1CCOc2cc(N(C)c3ccccc3)ccc21
InChIInChI=1S/C25H26N2O3/c1-27(20-6-4-3-5-7-20)21-10-11-22-18(13-15-30-24(22)16-21)8-9-19-17-26-14-12-23(19)25(28)29-2/h3-7,10-12,14,16-18H,8-9,13,15H2,1-2H3/t18-/m1/s1
InChIKeyWZODDDWOQVWYBY-GOSISDBHSA-N
XLogP5.14
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate with MolForge

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Related Compounds

3-[2-[7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 159355880
methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 147554383
3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 149353938
methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 147181349
3-[2-[(4R)-7-[N-methyl-4-(trifluoromethyl)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147291454
methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 159424478
3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 148965854
3-[2-[(4R)-7-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 146904046
methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 160648099
methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
CID 146968711
3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 153106852
3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 158359004

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate (CID 149173711) is methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate is COC(=O)c1ccncc1CC[C@@H]1CCOc2cc(N(C)c3ccccc3)ccc21.
What is the InChIKey of methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
The InChIKey is WZODDDWOQVWYBY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-27(20-6-4-3-5-7-20)21-10-11-22-18(13-15-30-24(22)16-21)8-9-19-17-26-14-12-23(19)25(28)29-2/h3-7,10-12,14,16-18H,8-9,13,15H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 149173711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).