3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C29H34N2O4 — CID 166978190

IUPAC3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCCN(C)Cc1cc([C@@H]2CCc3ccc(CC(C)C(=O)O)cc3O2)ccc1-c1ccnc(OC)c1
InChIInChI=1S/C29H34N2O4/c1-5-31(3)18-24-16-23(8-10-25(24)22-12-13-30-28(17-22)34-4)26-11-9-21-7-6-20(15-27(21)35-26)14-19(2)29(32)33/h6-8,10,12-13,15-17,19,26H,5,9,11,14,18H2,1-4H3,(H,32,33)/t19?,26-/m0/s1
InChIKeyHDSJVGZYDUYOAS-SYCQMTRVSA-N
MW474.60 g/mol
LogP5.54
Rot. Bonds9

About 3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 166978190) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID166978190
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCCN(C)Cc1cc([C@@H]2CCc3ccc(CC(C)C(=O)O)cc3O2)ccc1-c1ccnc(OC)c1
InChIInChI=1S/C29H34N2O4/c1-5-31(3)18-24-16-23(8-10-25(24)22-12-13-30-28(17-22)34-4)26-11-9-21-7-6-20(15-27(21)35-26)14-19(2)29(32)33/h6-8,10,12-13,15-17,19,26H,5,9,11,14,18H2,1-4H3,(H,32,33)/t19?,26-/m0/s1
InChIKeyHDSJVGZYDUYOAS-SYCQMTRVSA-N
XLogP5.54
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 166978190) is 3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is CCN(C)Cc1cc([C@@H]2CCc3ccc(CC(C)C(=O)O)cc3O2)ccc1-c1ccnc(OC)c1.
What is the InChIKey of 3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is HDSJVGZYDUYOAS-SYCQMTRVSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-5-31(3)18-24-16-23(8-10-25(24)22-12-13-30-28(17-22)34-4)26-11-9-21-7-6-20(15-27(21)35-26)14-19(2)29(32)33/h6-8,10,12-13,15-17,19,26H,5,9,11,14,18H2,1-4H3,(H,32,33)/t19?,26-/m0/s1.
What are the key properties of 3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 474.60 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 166978190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).