methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate

C21H27N3O4 — CID 67286052

IUPACmethyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate
SMILESCCN(Cc1cncc(-c2cc(C(=O)OC)ccn2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O4/c1-7-24(20(26)28-21(3,4)5)13-16-11-22-12-17(14(16)2)18-10-15(8-9-23-18)19(25)27-6/h8-12H,7,13H2,1-6H3
InChIKeyRQLYBHRILOQWPC-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.00
Rot. Bonds5

About methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate

methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate (PubChem CID 67286052) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate
PubChem CID67286052
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namemethyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate
SMILESCCN(Cc1cncc(-c2cc(C(=O)OC)ccn2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O4/c1-7-24(20(26)28-21(3,4)5)13-16-11-22-12-17(14(16)2)18-10-15(8-9-23-18)19(25)27-6/h8-12H,7,13H2,1-6H3
InChIKeyRQLYBHRILOQWPC-UHFFFAOYSA-N
XLogP4.00
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate (CID 67286052) is methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate is CCN(Cc1cncc(-c2cc(C(=O)OC)ccn2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate?
The InChIKey is RQLYBHRILOQWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-7-24(20(26)28-21(3,4)5)13-16-11-22-12-17(14(16)2)18-10-15(8-9-23-18)19(25)27-6/h8-12H,7,13H2,1-6H3.
What are the key properties of methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate?
methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 67286052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).