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

C25H25NO3 — CID 159424478

IUPACmethyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1CCOc2cc(-c3ccccc3C)ccc21
InChIInChI=1S/C25H25NO3/c1-17-5-3-4-6-21(17)19-9-10-22-18(12-14-29-24(22)15-19)7-8-20-16-26-13-11-23(20)25(27)28-2/h3-6,9-11,13,15-16,18H,7-8,12,14H2,1-2H3/t18-/m1/s1
InChIKeyCYCWKJCSPRXZLK-GOSISDBHSA-N
MW387.48 g/mol
LogP5.34
Rot. Bonds5

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

methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate (PubChem CID 159424478) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
PubChem CID159424478
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Namemethyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1CCOc2cc(-c3ccccc3C)ccc21
InChIInChI=1S/C25H25NO3/c1-17-5-3-4-6-21(17)19-9-10-22-18(12-14-29-24(22)15-19)7-8-20-16-26-13-11-23(20)25(27)28-2/h3-6,9-11,13,15-16,18H,7-8,12,14H2,1-2H3/t18-/m1/s1
InChIKeyCYCWKJCSPRXZLK-GOSISDBHSA-N
XLogP5.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 149173711
methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 147554383
3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 153106852
3-[2-[(4R)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147481768
3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147449382
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-[(4S)-7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147272814
3-[2-[7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 159355880
3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 158359004
methoxy-[3-[[(4S)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanol
CID 155364489
3-[2-[6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[6-(2,4-dimethylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[6-(2-fluoro-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid);3-[2-[7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 157204153

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate (CID 159424478) is methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate is COC(=O)c1ccncc1CC[C@@H]1CCOc2cc(-c3ccccc3C)ccc21.
What is the InChIKey of methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
The InChIKey is CYCWKJCSPRXZLK-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25NO3/c1-17-5-3-4-6-21(17)19-9-10-22-18(12-14-29-24(22)15-19)7-8-20-16-26-13-11-23(20)25(27)28-2/h3-6,9-11,13,15-16,18H,7-8,12,14H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 159424478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).