(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol

C17H23NO2 — CID 131964401

IUPAC(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
SMILESCOc1ccc2c(c1)[C@@]13CCCCC1(O)[C@@H](C2)NCC3
InChIInChI=1S/C17H23NO2/c1-20-13-5-4-12-10-15-17(19)7-3-2-6-16(17,8-9-18-15)14(12)11-13/h4-5,11,15,18-19H,2-3,6-10H2,1H3/t15-,16+,17?/m1/s1
InChIKeyZREGHPIWNOPAHK-GARXDOFDSA-N
MW273.38 g/mol
LogP2.16
Rot. Bonds1

About (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol

(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol (PubChem CID 131964401) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol.

Molecular Properties

Compound Name(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
PubChem CID131964401
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
SMILESCOc1ccc2c(c1)[C@@]13CCCCC1(O)[C@@H](C2)NCC3
InChIInChI=1S/C17H23NO2/c1-20-13-5-4-12-10-15-17(19)7-3-2-6-16(17,8-9-18-15)14(12)11-13/h4-5,11,15,18-19H,2-3,6-10H2,1H3/t15-,16+,17?/m1/s1
InChIKeyZREGHPIWNOPAHK-GARXDOFDSA-N
XLogP2.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Dextromethorphan
CID 5360696
Butorphanol
CID 5361092
Levomethorphan
CID 5362449
(+-)-3-Methoxy-17-methylmorphinan
CID 3008
Dextromethorphan Hydrobromide
CID 5464025
Dextromethorphan hydrobromide monohydrate
CID 5462351
Drotebanol
CID 5463863
Oxilorphan
CID 5361090
Ent-3-methoxymorphinan
CID 6603912
nor-6alpha-Oxycodol
CID 129839794
(1S)-4-Methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 64650
(-)-14-Methoxybutorphanol
CID 54584882

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol?
The IUPAC name of (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol (CID 131964401) is (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol.
What is the SMILES notation for (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol?
The canonical SMILES for (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol is COc1ccc2c(c1)[C@@]13CCCCC1(O)[C@@H](C2)NCC3.
What is the InChIKey of (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol?
The InChIKey is ZREGHPIWNOPAHK-GARXDOFDSA-N. The full InChI is InChI=1S/C17H23NO2/c1-20-13-5-4-12-10-15-17(19)7-3-2-6-16(17,8-9-18-15)14(12)11-13/h4-5,11,15,18-19H,2-3,6-10H2,1H3/t15-,16+,17?/m1/s1.
What are the key properties of (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol?
(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol has a molecular weight of 273.38 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol is sourced from PubChem (CID 131964401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).