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

C24H30N2O3 — CID 147554383

IUPACmethyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CCC1CCOc2cc(N(C)C3CCCC3)ccc21
InChIInChI=1S/C24H30N2O3/c1-26(19-5-3-4-6-19)20-9-10-21-17(12-14-29-23(21)15-20)7-8-18-16-25-13-11-22(18)24(27)28-2/h9-11,13,15-17,19H,3-8,12,14H2,1-2H3
InChIKeyFRJYTHIVWXTDLN-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.75
Rot. Bonds6

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

methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate (PubChem CID 147554383) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
PubChem CID147554383
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Namemethyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CCC1CCOc2cc(N(C)C3CCCC3)ccc21
InChIInChI=1S/C24H30N2O3/c1-26(19-5-3-4-6-19)20-9-10-21-17(12-14-29-23(21)15-20)7-8-18-16-25-13-11-22(18)24(27)28-2/h9-11,13,15-17,19H,3-8,12,14H2,1-2H3
InChIKeyFRJYTHIVWXTDLN-UHFFFAOYSA-N
XLogP4.75
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 149173711
methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 147181349
methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 159424478
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
3-[2-[7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 159355880
3-[2-[(4R)-7-[N-methyl-4-(trifluoromethyl)anilino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147291454
3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 149353938
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
3-[2-[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 148965854
methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
CID 153237233
3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 153106852
methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
CID 146968711

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate (CID 147554383) is methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate is COC(=O)c1ccncc1CCC1CCOc2cc(N(C)C3CCCC3)ccc21.
What is the InChIKey of methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
The InChIKey is FRJYTHIVWXTDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-26(19-5-3-4-6-19)20-9-10-21-17(12-14-29-23(21)15-20)7-8-18-16-25-13-11-22(18)24(27)28-2/h9-11,13,15-17,19H,3-8,12,14H2,1-2H3.
What are the key properties of methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 147554383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).