(6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate

C25H34N2O3 — CID 21439307

IUPAC(6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate
SMILESCc1cc(OC(=O)CCN2CCCCC2)c2c(c1)OC(C)(C)C1=C2C2CCN1CC2
InChIInChI=1S/C25H34N2O3/c1-17-15-19(29-21(28)9-12-26-10-5-4-6-11-26)23-20(16-17)30-25(2,3)24-22(23)18-7-13-27(24)14-8-18/h15-16,18H,4-14H2,1-3H3
InChIKeyBQEFZUAWHSVAAM-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.38
Rot. Bonds4

About (6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate

(6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate (PubChem CID 21439307) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name(6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate
PubChem CID21439307
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate
SMILESCc1cc(OC(=O)CCN2CCCCC2)c2c(c1)OC(C)(C)C1=C2C2CCN1CC2
InChIInChI=1S/C25H34N2O3/c1-17-15-19(29-21(28)9-12-26-10-5-4-6-11-26)23-20(16-17)30-25(2,3)24-22(23)18-7-13-27(24)14-8-18/h15-16,18H,4-14H2,1-3H3
InChIKeyBQEFZUAWHSVAAM-UHFFFAOYSA-N
XLogP4.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate with MolForge

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Related Compounds

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CID 76957071
[4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate
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methyl 3-piperidin-1-ylpropanoate;hydrochloride
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CID 11873525
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Frequently Asked Questions

What is the IUPAC name of (6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate?
The IUPAC name of (6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate (CID 21439307) is (6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate.
What is the SMILES notation for (6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate?
The canonical SMILES for (6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate is Cc1cc(OC(=O)CCN2CCCCC2)c2c(c1)OC(C)(C)C1=C2C2CCN1CC2.
What is the InChIKey of (6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate?
The InChIKey is BQEFZUAWHSVAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-17-15-19(29-21(28)9-12-26-10-5-4-6-11-26)23-20(16-17)30-25(2,3)24-22(23)18-7-13-27(24)14-8-18/h15-16,18H,4-14H2,1-3H3.
What are the key properties of (6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate?
(6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate has a molecular weight of 410.56 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,10,10-trimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl) 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 21439307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).