12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

C22H29NO2 — CID 176797404

IUPAC12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESCCCC1CC2CC3c4oc5ccc(O)cc5c4CC(CC)N(C2)C13
InChIInChI=1S/C22H29NO2/c1-3-5-14-8-13-9-19-21(14)23(12-13)15(4-2)10-18-17-11-16(24)6-7-20(17)25-22(18)19/h6-7,11,13-15,19,21,24H,3-5,8-10,12H2,1-2H3
InChIKeyAKRLTBBUNWAANC-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.07
Rot. Bonds3

About 12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (PubChem CID 176797404) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol.

Molecular Properties

Compound Name12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
PubChem CID176797404
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESCCCC1CC2CC3c4oc5ccc(O)cc5c4CC(CC)N(C2)C13
InChIInChI=1S/C22H29NO2/c1-3-5-14-8-13-9-19-21(14)23(12-13)15(4-2)10-18-17-11-16(24)6-7-20(17)25-22(18)19/h6-7,11,13-15,19,21,24H,3-5,8-10,12H2,1-2H3
InChIKeyAKRLTBBUNWAANC-UHFFFAOYSA-N
XLogP5.07
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The IUPAC name of 12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (CID 176797404) is 12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol.
What is the SMILES notation for 12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The canonical SMILES for 12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is CCCC1CC2CC3c4oc5ccc(O)cc5c4CC(CC)N(C2)C13.
What is the InChIKey of 12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The InChIKey is AKRLTBBUNWAANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-3-5-14-8-13-9-19-21(14)23(12-13)15(4-2)10-18-17-11-16(24)6-7-20(17)25-22(18)19/h6-7,11,13-15,19,21,24H,3-5,8-10,12H2,1-2H3.
What are the key properties of 12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol has a molecular weight of 339.48 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is sourced from PubChem (CID 176797404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).