(3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid

C15H17N3O3 — CID 177218299

IUPAC(3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid
SMILESCC1(C)C2[C@@H]3CC31[C@@H](C(=O)O)N2c1ccnc(C(N)=O)c1
InChIInChI=1S/C15H17N3O3/c1-14(2)10-8-6-15(8,14)11(13(20)21)18(10)7-3-4-17-9(5-7)12(16)19/h3-5,8,10-11H,6H2,1-2H3,(H2,16,19)(H,20,21)/t8-,10?,11+,15?/m0/s1
InChIKeyLQUQXHNXZMPZFN-DCLBXRPHSA-N
MW287.32 g/mol
LogP0.87
Rot. Bonds3

About (3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid

(3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid (PubChem CID 177218299) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid
PubChem CID177218299
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid
SMILESCC1(C)C2[C@@H]3CC31[C@@H](C(=O)O)N2c1ccnc(C(N)=O)c1
InChIInChI=1S/C15H17N3O3/c1-14(2)10-8-6-15(8,14)11(13(20)21)18(10)7-3-4-17-9(5-7)12(16)19/h3-5,8,10-11H,6H2,1-2H3,(H2,16,19)(H,20,21)/t8-,10?,11+,15?/m0/s1
InChIKeyLQUQXHNXZMPZFN-DCLBXRPHSA-N
XLogP0.87
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid?
The IUPAC name of (3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid (CID 177218299) is (3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid.
What is the SMILES notation for (3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid?
The canonical SMILES for (3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid is CC1(C)C2[C@@H]3CC31[C@@H](C(=O)O)N2c1ccnc(C(N)=O)c1.
What is the InChIKey of (3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid?
The InChIKey is LQUQXHNXZMPZFN-DCLBXRPHSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-14(2)10-8-6-15(8,14)11(13(20)21)18(10)7-3-4-17-9(5-7)12(16)19/h3-5,8,10-11H,6H2,1-2H3,(H2,16,19)(H,20,21)/t8-,10?,11+,15?/m0/s1.
What are the key properties of (3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid?
(3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-5-(2-carbamoyl-4-pyridinyl)-7,7-dimethyl-5-azatricyclo[2.2.1.01,3]heptane-6-carboxylic acid is sourced from PubChem (CID 177218299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).