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

C20H25N3O4 — CID 67286929

IUPACmethyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate
SMILESCCN(Cc1cncc(-c2cc(C(=O)OC)ccn2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25N3O4/c1-6-23(19(25)27-20(2,3)4)13-14-9-16(12-21-11-14)17-10-15(7-8-22-17)18(24)26-5/h7-12H,6,13H2,1-5H3
InChIKeyBZCAOBFYMVXZER-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.69
Rot. Bonds5

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

methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate (PubChem CID 67286929) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate
PubChem CID67286929
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate
SMILESCCN(Cc1cncc(-c2cc(C(=O)OC)ccn2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25N3O4/c1-6-23(19(25)27-20(2,3)4)13-14-9-16(12-21-11-14)17-10-15(7-8-22-17)18(24)26-5/h7-12H,6,13H2,1-5H3
InChIKeyBZCAOBFYMVXZER-UHFFFAOYSA-N
XLogP3.69
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.69
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]-3-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate (CID 67286929) is methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate is CCN(Cc1cncc(-c2cc(C(=O)OC)ccn2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate?
The InChIKey is BZCAOBFYMVXZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-6-23(19(25)27-20(2,3)4)13-14-9-16(12-21-11-14)17-10-15(7-8-22-17)18(24)26-5/h7-12H,6,13H2,1-5H3.
What are the key properties of methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate?
methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 3.69, 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]-3-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 67286929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).