(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid

C18H23NO2 — CID 12880282

IUPAC(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid
SMILESCC[C@]12CC3C(C(=O)O)CC1C(Cc1ccccc12)N3C
InChIInChI=1S/C18H23NO2/c1-3-18-10-16-12(17(20)21)9-14(18)15(19(16)2)8-11-6-4-5-7-13(11)18/h4-7,12,14-16H,3,8-10H2,1-2H3,(H,20,21)/t12?,14?,15?,16?,18-/m1/s1
InChIKeyJQYPFZQDKVELBX-SZPULPKDSA-N
MW285.39 g/mol
LogP2.68
Rot. Bonds2

About (1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid

(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid (PubChem CID 12880282) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid
PubChem CID12880282
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid
SMILESCC[C@]12CC3C(C(=O)O)CC1C(Cc1ccccc12)N3C
InChIInChI=1S/C18H23NO2/c1-3-18-10-16-12(17(20)21)9-14(18)15(19(16)2)8-11-6-4-5-7-13(11)18/h4-7,12,14-16H,3,8-10H2,1-2H3,(H,20,21)/t12?,14?,15?,16?,18-/m1/s1
InChIKeyJQYPFZQDKVELBX-SZPULPKDSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid?
The IUPAC name of (1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid (CID 12880282) is (1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid.
What is the SMILES notation for (1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid?
The canonical SMILES for (1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid is CC[C@]12CC3C(C(=O)O)CC1C(Cc1ccccc12)N3C.
What is the InChIKey of (1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid?
The InChIKey is JQYPFZQDKVELBX-SZPULPKDSA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-18-10-16-12(17(20)21)9-14(18)15(19(16)2)8-11-6-4-5-7-13(11)18/h4-7,12,14-16H,3,8-10H2,1-2H3,(H,20,21)/t12?,14?,15?,16?,18-/m1/s1.
What are the key properties of (1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid?
(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid has a molecular weight of 285.39 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid is sourced from PubChem (CID 12880282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).