(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid

C14H17N3O2 — CID 69471166

IUPAC(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid
SMILESO=C(O)N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3
InChIInChI=1S/C14H17N3O2/c18-14(19)16-6-4-12-10(8-16)9-2-1-3-11-13(9)17(12)7-5-15-11/h1-3,10,12,15H,4-8H2,(H,18,19)/t10-,12-/m0/s1
InChIKeyYBVQUEDJEOAEFT-JQWIXIFHSA-N
MW259.31 g/mol
LogP1.77
Rot. Bonds

About (10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid

(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid (PubChem CID 69471166) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid.

Molecular Properties

Compound Name(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid
PubChem CID69471166
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid
SMILESO=C(O)N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3
InChIInChI=1S/C14H17N3O2/c18-14(19)16-6-4-12-10(8-16)9-2-1-3-11-13(9)17(12)7-5-15-11/h1-3,10,12,15H,4-8H2,(H,18,19)/t10-,12-/m0/s1
InChIKeyYBVQUEDJEOAEFT-JQWIXIFHSA-N
XLogP1.77
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid?
The IUPAC name of (10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid (CID 69471166) is (10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid.
What is the SMILES notation for (10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid?
The canonical SMILES for (10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid is O=C(O)N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3.
What is the InChIKey of (10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid?
The InChIKey is YBVQUEDJEOAEFT-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-14(19)16-6-4-12-10(8-16)9-2-1-3-11-13(9)17(12)7-5-15-11/h1-3,10,12,15H,4-8H2,(H,18,19)/t10-,12-/m0/s1.
What are the key properties of (10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid?
(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 1.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid is sourced from PubChem (CID 69471166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).