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

C32H37NO3S — CID 10075223

IUPAC2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C32H37NO3S/c1-32(2,31(34)35)26-12-13-29-28(21-26)30(27-11-7-6-10-25(27)22-36-29)37-19-18-33-16-14-24(15-17-33)20-23-8-4-3-5-9-23/h3-13,21,24,30H,14-20,22H2,1-2H3,(H,34,35)
InChIKeyZGJNVCCDNNFSRE-UHFFFAOYSA-N
MW515.72 g/mol
LogP6.72
Rot. Bonds8

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

2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid (PubChem CID 10075223) has the molecular formula C32H37NO3S and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid
PubChem CID10075223
Molecular FormulaC32H37NO3S
Molecular Weight515.72 g/mol
Exact Mass515.25
IUPAC Name2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C32H37NO3S/c1-32(2,31(34)35)26-12-13-29-28(21-26)30(27-11-7-6-10-25(27)22-36-29)37-19-18-33-16-14-24(15-17-33)20-23-8-4-3-5-9-23/h3-13,21,24,30H,14-20,22H2,1-2H3,(H,34,35)
InChIKeyZGJNVCCDNNFSRE-UHFFFAOYSA-N
XLogP6.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.72
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

{11-[2-(4-Benzyl-piperidin-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-acetic acid
CID 9937936
11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 9980189
11-[2-(4-Phenyl-piperidin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10049865
11-[2-(4-Benzyl-piperazin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10344845
{11-[2-(4-Benzyl-piperidin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-acetic acid
CID 10458170
KW 4099
CID 23666701
[11-(4-Dimethylamino-butylidene)-6,11-dihydro-dibenzo[b,e]oxepin-2-yl]-acetic acid
CID 25056048
11-(3-Thiomorpholin-4-yl-propylidene)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 44305842
2-[(11Z)-11-[2-(4-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 44404954
3-[11-[2-(4-Benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid
CID 10028980
2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 71450058
11-[2-(4-Benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 132356

Frequently Asked Questions

What is the IUPAC name of 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid (CID 10075223) is 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2.
What is the InChIKey of 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid?
The InChIKey is ZGJNVCCDNNFSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO3S/c1-32(2,31(34)35)26-12-13-29-28(21-26)30(27-11-7-6-10-25(27)22-36-29)37-19-18-33-16-14-24(15-17-33)20-23-8-4-3-5-9-23/h3-13,21,24,30H,14-20,22H2,1-2H3,(H,34,35).
What are the key properties of 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid?
2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid has a molecular weight of 515.72 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 10075223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).