methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate

C17H18ClN3O4 — CID 86624142

IUPACmethyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cn2)cnc1Cl
InChIInChI=1S/C17H18ClN3O4/c1-17(2,3)25-16(23)21-11-5-6-13(19-9-11)10-7-12(15(22)24-4)14(18)20-8-10/h5-9H,1-4H3,(H,21,23)
InChIKeyOEGHIHHRWCSTLX-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.93
Rot. Bonds3

About methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate

methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate (PubChem CID 86624142) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate
PubChem CID86624142
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Namemethyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cn2)cnc1Cl
InChIInChI=1S/C17H18ClN3O4/c1-17(2,3)25-16(23)21-11-5-6-13(19-9-11)10-7-12(15(22)24-4)14(18)20-8-10/h5-9H,1-4H3,(H,21,23)
InChIKeyOEGHIHHRWCSTLX-UHFFFAOYSA-N
XLogP3.93
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate (CID 86624142) is methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cn2)cnc1Cl.
What is the InChIKey of methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate?
The InChIKey is OEGHIHHRWCSTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-17(2,3)25-16(23)21-11-5-6-13(19-9-11)10-7-12(15(22)24-4)14(18)20-8-10/h5-9H,1-4H3,(H,21,23).
What are the key properties of methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate?
methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate has a molecular weight of 363.80 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 86624142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).