ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C22H33N3O6 — CID 66761492

IUPACethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ccc(C(=O)NCCNC(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C22H33N3O6/c1-5-29-20(27)15-6-9-17(10-7-15)30-18-11-8-16(14-25-18)19(26)23-12-13-24-21(28)31-22(2,3)4/h8,11,14-15,17H,5-7,9-10,12-13H2,1-4H3,(H,23,26)(H,24,28)
InChIKeyPQQCZTHXGFWLSV-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.84
Rot. Bonds8

About ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 66761492) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID66761492
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Nameethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ccc(C(=O)NCCNC(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C22H33N3O6/c1-5-29-20(27)15-6-9-17(10-7-15)30-18-11-8-16(14-25-18)19(26)23-12-13-24-21(28)31-22(2,3)4/h8,11,14-15,17H,5-7,9-10,12-13H2,1-4H3,(H,23,26)(H,24,28)
InChIKeyPQQCZTHXGFWLSV-UHFFFAOYSA-N
XLogP2.84
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2-[[6-[(3R)-thiolan-3-yl]oxypyridine-3-carbonyl]amino]ethyl]carbamate
CID 100733186
tert-butyl N-[2-[[6-[(3S)-thiolan-3-yl]oxypyridine-3-carbonyl]amino]ethyl]carbamate
CID 100733178
ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 147181891
tert-butyl 4-[[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 67087770
tert-butyl N-[3-[[6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]amino]propyl]carbamate
CID 91815444
ethyl 4-[4-(2-aminoethylcarbamoyl)-2-fluorophenoxy]cyclohexane-1-carboxylate
CID 66762365
ethyl 4-[4-[2-(phenylcarbamoylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 66761978
6-cyclopentyloxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyridine-3-carboxamide
CID 122327303
6-cyclopentyloxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 122307519
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369
ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 70840626
tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
CID 59146546

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 66761492) is ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2ccc(C(=O)NCCNC(=O)OC(C)(C)C)cn2)CC1.
What is the InChIKey of ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is PQQCZTHXGFWLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-5-29-20(27)15-6-9-17(10-7-15)30-18-11-8-16(14-25-18)19(26)23-12-13-24-21(28)31-22(2,3)4/h8,11,14-15,17H,5-7,9-10,12-13H2,1-4H3,(H,23,26)(H,24,28).
What are the key properties of ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 66761492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).