[11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate

C29H29N3O5S — CID 67833387

IUPAC[11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(SCCN1CCC(n3c(=O)[nH]c4ccccc43)CC1)c1ccccc1CO2
InChIInChI=1S/C29H29N3O5S/c33-28-30-24-7-3-4-8-25(24)32(28)20-11-13-31(14-12-20)15-16-38-27-22-6-2-1-5-19(22)18-36-26-10-9-21(17-23(26)27)37-29(34)35/h1-10,17,20,27H,11-16,18H2,(H,30,33)(H,34,35)
InChIKeyMGMDYAYBYGEBPQ-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.44
Rot. Bonds6

About [11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate

[11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (PubChem CID 67833387) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is [11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
PubChem CID67833387
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name[11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(SCCN1CCC(n3c(=O)[nH]c4ccccc43)CC1)c1ccccc1CO2
InChIInChI=1S/C29H29N3O5S/c33-28-30-24-7-3-4-8-25(24)32(28)20-11-13-31(14-12-20)15-16-38-27-22-6-2-1-5-19(22)18-36-26-10-9-21(17-23(26)27)37-29(34)35/h1-10,17,20,27H,11-16,18H2,(H,30,33)(H,34,35)
InChIKeyMGMDYAYBYGEBPQ-UHFFFAOYSA-N
XLogP5.44
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The IUPAC name of [11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (CID 67833387) is [11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.
What is the SMILES notation for [11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The canonical SMILES for [11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is O=C(O)Oc1ccc2c(c1)C(SCCN1CCC(n3c(=O)[nH]c4ccccc43)CC1)c1ccccc1CO2.
What is the InChIKey of [11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The InChIKey is MGMDYAYBYGEBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c33-28-30-24-7-3-4-8-25(24)32(28)20-11-13-31(14-12-20)15-16-38-27-22-6-2-1-5-19(22)18-36-26-10-9-21(17-23(26)27)37-29(34)35/h1-10,17,20,27H,11-16,18H2,(H,30,33)(H,34,35).
What are the key properties of [11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
[11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate has a molecular weight of 531.63 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is sourced from PubChem (CID 67833387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).