(1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene

C14H21N3 — CID 177381471

IUPAC(1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene
SMILESCC1=CC[C@@H]2C[C@H]1[C@H](c1ncc[nH]1)NC2(C)C
InChIInChI=1S/C14H21N3/c1-9-4-5-10-8-11(9)12(17-14(10,2)3)13-15-6-7-16-13/h4,6-7,10-12,17H,5,8H2,1-3H3,(H,15,16)/t10-,11-,12-/m1/s1
InChIKeyYUVLPFRTJOFKLP-IJLUTSLNSA-N
MW231.34 g/mol
LogP2.81
Rot. Bonds1

About (1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene

(1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene (PubChem CID 177381471) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene
PubChem CID177381471
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene
SMILESCC1=CC[C@@H]2C[C@H]1[C@H](c1ncc[nH]1)NC2(C)C
InChIInChI=1S/C14H21N3/c1-9-4-5-10-8-11(9)12(17-14(10,2)3)13-15-6-7-16-13/h4,6-7,10-12,17H,5,8H2,1-3H3,(H,15,16)/t10-,11-,12-/m1/s1
InChIKeyYUVLPFRTJOFKLP-IJLUTSLNSA-N
XLogP2.81
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene (CID 177381471) is (1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene is CC1=CC[C@@H]2C[C@H]1[C@H](c1ncc[nH]1)NC2(C)C.
What is the InChIKey of (1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is YUVLPFRTJOFKLP-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H21N3/c1-9-4-5-10-8-11(9)12(17-14(10,2)3)13-15-6-7-16-13/h4,6-7,10-12,17H,5,8H2,1-3H3,(H,15,16)/t10-,11-,12-/m1/s1.
What are the key properties of (1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene?
(1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 231.34 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-(1H-imidazol-2-yl)-2,2,6-trimethyl-3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 177381471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).