(1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

C19H25NO2 — CID 97356876

IUPAC(1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
SMILESCCC[C@]12CC[C@@H]3c4ccc(O)cc4CCN3[C@@H]1CCC2=O
InChIInChI=1S/C19H25NO2/c1-2-9-19-10-7-16-15-4-3-14(21)12-13(15)8-11-20(16)17(19)5-6-18(19)22/h3-4,12,16-17,21H,2,5-11H2,1H3/t16-,17-,19+/m1/s1
InChIKeyKKAVQDMECOIUDA-LMMKCTJWSA-N
MW299.41 g/mol
LogP3.60
Rot. Bonds2

About (1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

(1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one (PubChem CID 97356876) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one.

Molecular Properties

Compound Name(1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
PubChem CID97356876
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
SMILESCCC[C@]12CC[C@@H]3c4ccc(O)cc4CCN3[C@@H]1CCC2=O
InChIInChI=1S/C19H25NO2/c1-2-9-19-10-7-16-15-4-3-14(21)12-13(15)8-11-20(16)17(19)5-6-18(19)22/h3-4,12,16-17,21H,2,5-11H2,1H3/t16-,17-,19+/m1/s1
InChIKeyKKAVQDMECOIUDA-LMMKCTJWSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one?
The IUPAC name of (1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one (CID 97356876) is (1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one.
What is the SMILES notation for (1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one?
The canonical SMILES for (1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one is CCC[C@]12CC[C@@H]3c4ccc(O)cc4CCN3[C@@H]1CCC2=O.
What is the InChIKey of (1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one?
The InChIKey is KKAVQDMECOIUDA-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H25NO2/c1-2-9-19-10-7-16-15-4-3-14(21)12-13(15)8-11-20(16)17(19)5-6-18(19)22/h3-4,12,16-17,21H,2,5-11H2,1H3/t16-,17-,19+/m1/s1.
What are the key properties of (1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one?
(1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one has a molecular weight of 299.41 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,15S)-5-hydroxy-15-propyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one is sourced from PubChem (CID 97356876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).