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

C24H23ClN2O3 — CID 118597825

IUPACmethyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1CCCc2cc(Oc3ccccc3Cl)ccc21
InChIInChI=1S/C24H23ClN2O3/c1-29-24(28)20-11-12-26-15-22(20)27-14-17-6-4-5-16-13-18(9-10-19(16)17)30-23-8-3-2-7-21(23)25/h2-3,7-13,15,17,27H,4-6,14H2,1H3/t17-/m0/s1
InChIKeyDOWDZGGXCHTNLO-KRWDZBQOSA-N
MW422.91 g/mol
LogP5.85
Rot. Bonds6

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

methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (PubChem CID 118597825) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
PubChem CID118597825
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Namemethyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1CCCc2cc(Oc3ccccc3Cl)ccc21
InChIInChI=1S/C24H23ClN2O3/c1-29-24(28)20-11-12-26-15-22(20)27-14-17-6-4-5-16-13-18(9-10-19(16)17)30-23-8-3-2-7-21(23)25/h2-3,7-13,15,17,27H,4-6,14H2,1H3/t17-/m0/s1
InChIKeyDOWDZGGXCHTNLO-KRWDZBQOSA-N
XLogP5.85
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(1R)-6-(2-chlorophenoxy)-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-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (CID 118597825) is methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is COC(=O)c1ccncc1NC[C@@H]1CCCc2cc(Oc3ccccc3Cl)ccc21.
What is the InChIKey of methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The InChIKey is DOWDZGGXCHTNLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-29-24(28)20-11-12-26-15-22(20)27-14-17-6-4-5-16-13-18(9-10-19(16)17)30-23-8-3-2-7-21(23)25/h2-3,7-13,15,17,27H,4-6,14H2,1H3/t17-/m0/s1.
What are the key properties of methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate has a molecular weight of 422.91 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 118597825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).