12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol

C15H17NO3 — CID 123446527

IUPAC12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol
SMILESCOc1ccc2c3c1OC1CCCC(O)(C4NC24)C31
InChIInChI=1S/C15H17NO3/c1-18-9-5-4-7-10-11-8(19-13(9)10)3-2-6-15(11,17)14-12(7)16-14/h4-5,8,11-12,14,16-17H,2-3,6H2,1H3
InChIKeyGDJSHHPTVLSVAH-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.48
Rot. Bonds1

About 12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol

12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol (PubChem CID 123446527) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol.

Molecular Properties

Compound Name12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol
PubChem CID123446527
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol
SMILESCOc1ccc2c3c1OC1CCCC(O)(C4NC24)C31
InChIInChI=1S/C15H17NO3/c1-18-9-5-4-7-10-11-8(19-13(9)10)3-2-6-15(11,17)14-12(7)16-14/h4-5,8,11-12,14,16-17H,2-3,6H2,1H3
InChIKeyGDJSHHPTVLSVAH-UHFFFAOYSA-N
XLogP1.48
TPSA60.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 123198433
(1S,5S,14R)-5-amino-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 163916605
(1R,5R,6S)-11-methoxy-14-methyl-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol
CID 134525959
(1R,4aS,8aS)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 908690
(1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 51427393
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CID 146648848
(5S,13R)-8-methoxy-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraen-15-one
CID 71546387
2,3-dimethoxy-6-pyrrolidin-2-ylphenol
CID 77131807
(5S,13R)-8-methoxy-16-methyl-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11,17-tetraene
CID 71546454
(1S,5R,13R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 134454196
(1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 7429084
(4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran
CID 134188571

Frequently Asked Questions

What is the IUPAC name of 12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol?
The IUPAC name of 12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol (CID 123446527) is 12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol.
What is the SMILES notation for 12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol?
The canonical SMILES for 12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol is COc1ccc2c3c1OC1CCCC(O)(C4NC24)C31.
What is the InChIKey of 12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol?
The InChIKey is GDJSHHPTVLSVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-18-9-5-4-7-10-11-8(19-13(9)10)3-2-6-15(11,17)14-12(7)16-14/h4-5,8,11-12,14,16-17H,2-3,6H2,1H3.
What are the key properties of 12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol?
12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol has a molecular weight of 259.30 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-16-oxa-7-azapentacyclo[11.2.1.05,15.06,8.09,14]hexadeca-9(14),10,12-trien-5-ol is sourced from PubChem (CID 123446527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).