(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid

C18H23NO2 — CID 71292399

IUPAC(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid
SMILESCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(=O)O)cc13
InChIInChI=1S/C18H23NO2/c1-19-9-8-18-7-3-2-4-14(18)16(19)11-12-5-6-13(17(20)21)10-15(12)18/h5-6,10,14,16H,2-4,7-9,11H2,1H3,(H,20,21)/t14-,16+,18+/m1/s1
InChIKeyRPMJJPOGYSGAGT-HFTRVMKXSA-N
MW285.39 g/mol
LogP3.07
Rot. Bonds1

About (1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid

(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid (PubChem CID 71292399) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid
PubChem CID71292399
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid
SMILESCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(=O)O)cc13
InChIInChI=1S/C18H23NO2/c1-19-9-8-18-7-3-2-4-14(18)16(19)11-12-5-6-13(17(20)21)10-15(12)18/h5-6,10,14,16H,2-4,7-9,11H2,1H3,(H,20,21)/t14-,16+,18+/m1/s1
InChIKeyRPMJJPOGYSGAGT-HFTRVMKXSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid?
The IUPAC name of (1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid (CID 71292399) is (1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid.
What is the SMILES notation for (1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid?
The canonical SMILES for (1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid is CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(=O)O)cc13.
What is the InChIKey of (1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid?
The InChIKey is RPMJJPOGYSGAGT-HFTRVMKXSA-N. The full InChI is InChI=1S/C18H23NO2/c1-19-9-8-18-7-3-2-4-14(18)16(19)11-12-5-6-13(17(20)21)10-15(12)18/h5-6,10,14,16H,2-4,7-9,11H2,1H3,(H,20,21)/t14-,16+,18+/m1/s1.
What are the key properties of (1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid?
(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid has a molecular weight of 285.39 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid is sourced from PubChem (CID 71292399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).