ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate

C31H42N2O5 — CID 142441515

IUPACethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate
SMILESCCOC(=O)CC(c1ccnc(OC2CCC(Oc3cc(OC)ccc3C3CCNCC3)CC2)c1)C1CC1
InChIInChI=1S/C31H42N2O5/c1-3-36-31(34)20-28(21-4-5-21)23-14-17-33-30(18-23)38-25-8-6-24(7-9-25)37-29-19-26(35-2)10-11-27(29)22-12-15-32-16-13-22/h10-11,14,17-19,21-22,24-25,28,32H,3-9,12-13,15-16,20H2,1-2H3
InChIKeyVPLXUZXKLVSOOP-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.77
Rot. Bonds11

About ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate

ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate (PubChem CID 142441515) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate
PubChem CID142441515
Molecular FormulaC31H42N2O5
Molecular Weight522.69 g/mol
Exact Mass522.31
IUPAC Nameethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate
SMILESCCOC(=O)CC(c1ccnc(OC2CCC(Oc3cc(OC)ccc3C3CCNCC3)CC2)c1)C1CC1
InChIInChI=1S/C31H42N2O5/c1-3-36-31(34)20-28(21-4-5-21)23-14-17-33-30(18-23)38-25-8-6-24(7-9-25)37-29-19-26(35-2)10-11-27(29)22-12-15-32-16-13-22/h10-11,14,17-19,21-22,24-25,28,32H,3-9,12-13,15-16,20H2,1-2H3
InChIKeyVPLXUZXKLVSOOP-UHFFFAOYSA-N
XLogP5.77
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate?
The IUPAC name of ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate (CID 142441515) is ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate is CCOC(=O)CC(c1ccnc(OC2CCC(Oc3cc(OC)ccc3C3CCNCC3)CC2)c1)C1CC1.
What is the InChIKey of ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate?
The InChIKey is VPLXUZXKLVSOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-3-36-31(34)20-28(21-4-5-21)23-14-17-33-30(18-23)38-25-8-6-24(7-9-25)37-29-19-26(35-2)10-11-27(29)22-12-15-32-16-13-22/h10-11,14,17-19,21-22,24-25,28,32H,3-9,12-13,15-16,20H2,1-2H3.
What are the key properties of ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate?
ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate has a molecular weight of 522.69 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-3-[2-[4-(5-methoxy-2-piperidin-4-ylphenoxy)cyclohexyl]oxy-4-pyridinyl]propanoate is sourced from PubChem (CID 142441515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).