(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride

C18H24ClNO2 — CID 3054740

IUPAC(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride
SMILESC[C@H]1[C@H]2C(=O)c3ccc(O)cc3[C@]1(C)CCN2CC1CC1.Cl
InChIInChI=1S/C18H23NO2.ClH/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12;/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3;1H/t11-,16-,18+;/m0./s1
InChIKeyOOWXTFCXQSYBBT-JFVUPURHSA-N
MW321.85 g/mol
LogP3.39
Rot. Bonds2

About (1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride

(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride (PubChem CID 3054740) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is (1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride.

Molecular Properties

Compound Name(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride
PubChem CID3054740
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride
SMILESC[C@H]1[C@H]2C(=O)c3ccc(O)cc3[C@]1(C)CCN2CC1CC1.Cl
InChIInChI=1S/C18H23NO2.ClH/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12;/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3;1H/t11-,16-,18+;/m0./s1
InChIKeyOOWXTFCXQSYBBT-JFVUPURHSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride with MolForge

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Related Compounds

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3-Cyclopropylmethyl-6-ethyl-8-hydroxy-11-methyl-3,4,5,6-tetrahydro-2H-2,6-methano-benzo[d]azocin-1-one
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10-(Cyclopropylmethyl)-4-ethoxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 44274148

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride?
The IUPAC name of (1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride (CID 3054740) is (1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride.
What is the SMILES notation for (1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride?
The canonical SMILES for (1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride is C[C@H]1[C@H]2C(=O)c3ccc(O)cc3[C@]1(C)CCN2CC1CC1.Cl.
What is the InChIKey of (1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride?
The InChIKey is OOWXTFCXQSYBBT-JFVUPURHSA-N. The full InChI is InChI=1S/C18H23NO2.ClH/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12;/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3;1H/t11-,16-,18+;/m0./s1.
What are the key properties of (1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride?
(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride has a molecular weight of 321.85 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride is sourced from PubChem (CID 3054740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).