ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate

C34H46N2O2 — CID 142216881

IUPACethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate
SMILESCC.CC[C@@H]1CC[C@@H]([C@H](OC(=O)C(CC2CCCCC2)c2ccccc2)c2ccnc3ccccc23)NC1
InChIInChI=1S/C32H40N2O2.C2H6/c1-2-23-17-18-30(34-22-23)31(27-19-20-33-29-16-10-9-15-26(27)29)36-32(35)28(25-13-7-4-8-14-25)21-24-11-5-3-6-12-24;1-2/h4,7-10,13-16,19-20,23-24,28,30-31,34H,2-3,5-6,11-12,17-18,21-22H2,1H3;1-2H3/t23-,28?,30+,31-;/m1./s1
InChIKeyOAHUYVKOWMTPDV-FHIRYZETSA-N
MW514.75 g/mol
LogP8.38
Rot. Bonds8

About ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate

ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate (PubChem CID 142216881) has the molecular formula C34H46N2O2 and a molecular weight of 514.75 g/mol. Its IUPAC name is ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate.

Molecular Properties

Compound Nameethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate
PubChem CID142216881
Molecular FormulaC34H46N2O2
Molecular Weight514.75 g/mol
Exact Mass514.36
IUPAC Nameethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate
SMILESCC.CC[C@@H]1CC[C@@H]([C@H](OC(=O)C(CC2CCCCC2)c2ccccc2)c2ccnc3ccccc23)NC1
InChIInChI=1S/C32H40N2O2.C2H6/c1-2-23-17-18-30(34-22-23)31(27-19-20-33-29-16-10-9-15-26(27)29)36-32(35)28(25-13-7-4-8-14-25)21-24-11-5-3-6-12-24;1-2/h4,7-10,13-16,19-20,23-24,28,30-31,34H,2-3,5-6,11-12,17-18,21-22H2,1H3;1-2H3/t23-,28?,30+,31-;/m1./s1
InChIKeyOAHUYVKOWMTPDV-FHIRYZETSA-N
XLogP8.38
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate?
The IUPAC name of ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate (CID 142216881) is ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate.
What is the SMILES notation for ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate?
The canonical SMILES for ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate is CC.CC[C@@H]1CC[C@@H]([C@H](OC(=O)C(CC2CCCCC2)c2ccccc2)c2ccnc3ccccc23)NC1.
What is the InChIKey of ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate?
The InChIKey is OAHUYVKOWMTPDV-FHIRYZETSA-N. The full InChI is InChI=1S/C32H40N2O2.C2H6/c1-2-23-17-18-30(34-22-23)31(27-19-20-33-29-16-10-9-15-26(27)29)36-32(35)28(25-13-7-4-8-14-25)21-24-11-5-3-6-12-24;1-2/h4,7-10,13-16,19-20,23-24,28,30-31,34H,2-3,5-6,11-12,17-18,21-22H2,1H3;1-2H3/t23-,28?,30+,31-;/m1./s1.
What are the key properties of ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate?
ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate has a molecular weight of 514.75 g/mol, XLogP of 8.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate is sourced from PubChem (CID 142216881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).