(1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C17H27N5O2 — CID 72904113

IUPAC(1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)N(C)C)C2
InChIInChI=1S/C17H27N5O2/c1-4-15-18-7-8-20(15)12-16(23)22-10-13-5-6-14(22)11-21(9-13)17(24)19(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyNCIRJYVQAAWTSW-UONOGXRCSA-N
MW333.44 g/mol
LogP1.05
Rot. Bonds3

About (1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 72904113) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID72904113
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)N(C)C)C2
InChIInChI=1S/C17H27N5O2/c1-4-15-18-7-8-20(15)12-16(23)22-10-13-5-6-14(22)11-21(9-13)17(24)19(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyNCIRJYVQAAWTSW-UONOGXRCSA-N
XLogP1.05
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 72904113) is (1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)N(C)C)C2.
What is the InChIKey of (1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is NCIRJYVQAAWTSW-UONOGXRCSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-4-15-18-7-8-20(15)12-16(23)22-10-13-5-6-14(22)11-21(9-13)17(24)19(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 72904113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).