3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid

C31H35NO3S — CID 10028980

IUPAC3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C31H35NO3S/c33-30(34)13-11-24-10-12-29-28(21-24)31(27-9-5-4-8-26(27)22-35-29)36-19-18-32-16-14-25(15-17-32)20-23-6-2-1-3-7-23/h1-10,12,21,25,31H,11,13-20,22H2,(H,33,34)
InChIKeyLCBYIHDBESHTQZ-UHFFFAOYSA-N
MW501.69 g/mol
LogP6.37
Rot. Bonds9

About 3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid

3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid (PubChem CID 10028980) has the molecular formula C31H35NO3S and a molecular weight of 501.69 g/mol. Its IUPAC name is 3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid
PubChem CID10028980
Molecular FormulaC31H35NO3S
Molecular Weight501.69 g/mol
Exact Mass501.23
IUPAC Name3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C31H35NO3S/c33-30(34)13-11-24-10-12-29-28(21-24)31(27-9-5-4-8-26(27)22-35-29)36-19-18-32-16-14-25(15-17-32)20-23-6-2-1-3-7-23/h1-10,12,21,25,31H,11,13-20,22H2,(H,33,34)
InChIKeyLCBYIHDBESHTQZ-UHFFFAOYSA-N
XLogP6.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid?
The IUPAC name of 3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid (CID 10028980) is 3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid?
The canonical SMILES for 3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2.
What is the InChIKey of 3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid?
The InChIKey is LCBYIHDBESHTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO3S/c33-30(34)13-11-24-10-12-29-28(21-24)31(27-9-5-4-8-26(27)22-35-29)36-19-18-32-16-14-25(15-17-32)20-23-6-2-1-3-7-23/h1-10,12,21,25,31H,11,13-20,22H2,(H,33,34).
What are the key properties of 3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid?
3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid has a molecular weight of 501.69 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid is sourced from PubChem (CID 10028980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).