ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C28H34N2O5 — CID 147181891

IUPACethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ccc(C(=O)CCCNC(=O)c3ccc(C4CC4)cc3)cn2)CC1
InChIInChI=1S/C28H34N2O5/c1-2-34-28(33)22-11-14-24(15-12-22)35-26-16-13-23(18-30-26)25(31)4-3-17-29-27(32)21-9-7-20(8-10-21)19-5-6-19/h7-10,13,16,18-19,22,24H,2-6,11-12,14-15,17H2,1H3,(H,29,32)
InChIKeyBZTDGXQEHAUMCF-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.85
Rot. Bonds11

About ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 147181891) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID147181891
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Nameethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ccc(C(=O)CCCNC(=O)c3ccc(C4CC4)cc3)cn2)CC1
InChIInChI=1S/C28H34N2O5/c1-2-34-28(33)22-11-14-24(15-12-22)35-26-16-13-23(18-30-26)25(31)4-3-17-29-27(32)21-9-7-20(8-10-21)19-5-6-19/h7-10,13,16,18-19,22,24H,2-6,11-12,14-15,17H2,1H3,(H,29,32)
InChIKeyBZTDGXQEHAUMCF-UHFFFAOYSA-N
XLogP4.85
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 147181891) is ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2ccc(C(=O)CCCNC(=O)c3ccc(C4CC4)cc3)cn2)CC1.
What is the InChIKey of ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is BZTDGXQEHAUMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-2-34-28(33)22-11-14-24(15-12-22)35-26-16-13-23(18-30-26)25(31)4-3-17-29-27(32)21-9-7-20(8-10-21)19-5-6-19/h7-10,13,16,18-19,22,24H,2-6,11-12,14-15,17H2,1H3,(H,29,32).
What are the key properties of ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 147181891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).