methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate

C25H26N2O3 — CID 118598098

IUPACmethyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@H]1CCCc2cc(Oc3ccccc3C)ccc21
InChIInChI=1S/C25H26N2O3/c1-17-6-3-4-9-24(17)30-20-10-11-21-18(14-20)7-5-8-19(21)15-27-23-16-26-13-12-22(23)25(28)29-2/h3-4,6,9-14,16,19,27H,5,7-8,15H2,1-2H3/t19-/m1/s1
InChIKeyWPIVQURGMHFCMP-LJQANCHMSA-N
MW402.49 g/mol
LogP5.50
Rot. Bonds6

About methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate

methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (PubChem CID 118598098) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
PubChem CID118598098
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namemethyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@H]1CCCc2cc(Oc3ccccc3C)ccc21
InChIInChI=1S/C25H26N2O3/c1-17-6-3-4-9-24(17)30-20-10-11-21-18(14-20)7-5-8-19(21)15-27-23-16-26-13-12-22(23)25(28)29-2/h3-4,6,9-14,16,19,27H,5,7-8,15H2,1-2H3/t19-/m1/s1
InChIKeyWPIVQURGMHFCMP-LJQANCHMSA-N
XLogP5.50
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (CID 118598098) is methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is COC(=O)c1ccncc1NC[C@H]1CCCc2cc(Oc3ccccc3C)ccc21.
What is the InChIKey of methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The InChIKey is WPIVQURGMHFCMP-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17-6-3-4-9-24(17)30-20-10-11-21-18(14-20)7-5-8-19(21)15-27-23-16-26-13-12-22(23)25(28)29-2/h3-4,6,9-14,16,19,27H,5,7-8,15H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 118598098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).