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

C17H21NO2 — CID 12880820

IUPAC(1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid
SMILESCN1C2C[C@]3(C)c4ccccc4CC1C3CC2C(=O)O
InChIInChI=1S/C17H21NO2/c1-17-9-15-11(16(19)20)8-13(17)14(18(15)2)7-10-5-3-4-6-12(10)17/h3-6,11,13-15H,7-9H2,1-2H3,(H,19,20)/t11?,13?,14?,15?,17-/m1/s1
InChIKeyDTHIDUJLKDMICM-GRQYDQONSA-N
MW271.36 g/mol
LogP2.29
Rot. Bonds1

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

(1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid (PubChem CID 12880820) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid.

Molecular Properties

Compound Name(1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid
PubChem CID12880820
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid
SMILESCN1C2C[C@]3(C)c4ccccc4CC1C3CC2C(=O)O
InChIInChI=1S/C17H21NO2/c1-17-9-15-11(16(19)20)8-13(17)14(18(15)2)7-10-5-3-4-6-12(10)17/h3-6,11,13-15H,7-9H2,1-2H3,(H,19,20)/t11?,13?,14?,15?,17-/m1/s1
InChIKeyDTHIDUJLKDMICM-GRQYDQONSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid?
The IUPAC name of (1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid (CID 12880820) is (1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid.
What is the SMILES notation for (1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid?
The canonical SMILES for (1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid is CN1C2C[C@]3(C)c4ccccc4CC1C3CC2C(=O)O.
What is the InChIKey of (1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid?
The InChIKey is DTHIDUJLKDMICM-GRQYDQONSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17-9-15-11(16(19)20)8-13(17)14(18(15)2)7-10-5-3-4-6-12(10)17/h3-6,11,13-15H,7-9H2,1-2H3,(H,19,20)/t11?,13?,14?,15?,17-/m1/s1.
What are the key properties of (1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid?
(1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid is sourced from PubChem (CID 12880820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).