5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol

C16H19NO2 — CID 91901086

IUPAC5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol
SMILESCc1ccc(N2CC3C4CC5C(OC2C35)C4O)cc1
InChIInChI=1S/C16H19NO2/c1-8-2-4-9(5-3-8)17-7-12-10-6-11-13(12)16(17)19-15(11)14(10)18/h2-5,10-16,18H,6-7H2,1H3
InChIKeyIDOOXBNMGJXFAS-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.78
Rot. Bonds1

About 5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol

5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol (PubChem CID 91901086) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol.

Molecular Properties

Compound Name5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol
PubChem CID91901086
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol
SMILESCc1ccc(N2CC3C4CC5C(OC2C35)C4O)cc1
InChIInChI=1S/C16H19NO2/c1-8-2-4-9(5-3-8)17-7-12-10-6-11-13(12)16(17)19-15(11)14(10)18/h2-5,10-16,18H,6-7H2,1H3
InChIKeyIDOOXBNMGJXFAS-UHFFFAOYSA-N
XLogP1.78
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol?
The IUPAC name of 5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol (CID 91901086) is 5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol.
What is the SMILES notation for 5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol?
The canonical SMILES for 5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol is Cc1ccc(N2CC3C4CC5C(OC2C35)C4O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol?
The InChIKey is IDOOXBNMGJXFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-8-2-4-9(5-3-8)17-7-12-10-6-11-13(12)16(17)19-15(11)14(10)18/h2-5,10-16,18H,6-7H2,1H3.
What are the key properties of 5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol?
5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol has a molecular weight of 257.33 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-9-ol is sourced from PubChem (CID 91901086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).