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

C29H31NO4S — CID 67833390

IUPAC[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C29H31NO4S/c31-29(32)34-24-10-11-27-26(19-24)28(25-9-5-4-8-23(25)20-33-27)35-17-16-30-14-12-22(13-15-30)18-21-6-2-1-3-7-21/h1-11,19,22,28H,12-18,20H2,(H,31,32)
InChIKeyXCJNSNYAGVPCRM-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.41
Rot. Bonds7

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

[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (PubChem CID 67833390) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is [11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
PubChem CID67833390
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Name[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C29H31NO4S/c31-29(32)34-24-10-11-27-26(19-24)28(25-9-5-4-8-23(25)20-33-27)35-17-16-30-14-12-22(13-15-30)18-21-6-2-1-3-7-21/h1-11,19,22,28H,12-18,20H2,(H,31,32)
InChIKeyXCJNSNYAGVPCRM-UHFFFAOYSA-N
XLogP6.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67833308
methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10321305
[11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67836338
4-benzyl-1-(2-methylsulfanylethyl)piperidine
CID 112796308
(11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19880301
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
(4-benzylpiperidin-1-yl) hydrogen carbonate
CID 90757299
(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362599
3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal
CID 89301033
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471

Frequently Asked Questions

What is the IUPAC name of [11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The IUPAC name of [11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (CID 67833390) is [11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.
What is the SMILES notation for [11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The canonical SMILES for [11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is O=C(O)Oc1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2.
What is the InChIKey of [11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The InChIKey is XCJNSNYAGVPCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4S/c31-29(32)34-24-10-11-27-26(19-24)28(25-9-5-4-8-23(25)20-33-27)35-17-16-30-14-12-22(13-15-30)18-21-6-2-1-3-7-21/h1-11,19,22,28H,12-18,20H2,(H,31,32).
What are the key properties of [11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate has a molecular weight of 489.64 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is sourced from PubChem (CID 67833390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).