(1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol

C17H23NO — CID 143689032

IUPAC(1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol
SMILESC[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3)C1
InChIInChI=1S/C17H23NO/c1-12-6-7-17(19)15-10-13-4-2-3-5-14(13)16(17,11-12)8-9-18-15/h2-5,12,15,18-19H,6-11H2,1H3/t12-,15+,16+,17+/m0/s1
InChIKeySTTDWVSVJDSKTC-WBQNTZJQSA-N
MW257.38 g/mol
LogP2.39
Rot. Bonds

About (1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol

(1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol (PubChem CID 143689032) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol.

Molecular Properties

Compound Name(1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol
PubChem CID143689032
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol
SMILESC[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3)C1
InChIInChI=1S/C17H23NO/c1-12-6-7-17(19)15-10-13-4-2-3-5-14(13)16(17,11-12)8-9-18-15/h2-5,12,15,18-19H,6-11H2,1H3/t12-,15+,16+,17+/m0/s1
InChIKeySTTDWVSVJDSKTC-WBQNTZJQSA-N
XLogP2.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol?
The IUPAC name of (1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol (CID 143689032) is (1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol.
What is the SMILES notation for (1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol?
The canonical SMILES for (1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol is C[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3)C1.
What is the InChIKey of (1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol?
The InChIKey is STTDWVSVJDSKTC-WBQNTZJQSA-N. The full InChI is InChI=1S/C17H23NO/c1-12-6-7-17(19)15-10-13-4-2-3-5-14(13)16(17,11-12)8-9-18-15/h2-5,12,15,18-19H,6-11H2,1H3/t12-,15+,16+,17+/m0/s1.
What are the key properties of (1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol?
(1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol has a molecular weight of 257.38 g/mol, XLogP of 2.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol is sourced from PubChem (CID 143689032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).