methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate

C21H27N3O5 — CID 170080472

IUPACmethyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COc2cccc(CCCNC(=O)OC(C)(C)C)n2)nc1
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-20(26)22-12-6-8-16-7-5-9-18(24-16)28-14-17-11-10-15(13-23-17)19(25)27-4/h5,7,9-11,13H,6,8,12,14H2,1-4H3,(H,22,26)
InChIKeyRRUDGHICJWQSFD-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.30
Rot. Bonds8

About methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate

methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate (PubChem CID 170080472) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate
PubChem CID170080472
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COc2cccc(CCCNC(=O)OC(C)(C)C)n2)nc1
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-20(26)22-12-6-8-16-7-5-9-18(24-16)28-14-17-11-10-15(13-23-17)19(25)27-4/h5,7,9-11,13H,6,8,12,14H2,1-4H3,(H,22,26)
InChIKeyRRUDGHICJWQSFD-UHFFFAOYSA-N
XLogP3.30
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
methyl 6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]naphthalen-1-yl]oxypyridine-3-carboxylate
CID 170636902
methyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylate
CID 171885304
methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyridine-3-carboxylate
CID 21064712
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 135268117
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015
tert-butyl N-[4-[2-(5-methyl-2-pyridinyl)ethylamino]butyl]carbamate
CID 68888242
methyl 6-(pyridin-2-ylmethoxymethyl)pyridine-3-carboxylate
CID 83214326
tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate
CID 135261986
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate (CID 170080472) is methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate is COC(=O)c1ccc(COc2cccc(CCCNC(=O)OC(C)(C)C)n2)nc1.
What is the InChIKey of methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate?
The InChIKey is RRUDGHICJWQSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-21(2,3)29-20(26)22-12-6-8-16-7-5-9-18(24-16)28-14-17-11-10-15(13-23-17)19(25)27-4/h5,7,9-11,13H,6,8,12,14H2,1-4H3,(H,22,26).
What are the key properties of methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate?
methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate is sourced from PubChem (CID 170080472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).