(1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

C16H28Cl2N4O — CID 154919539

IUPAC(1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCC[C@@]1(C(=O)NCCn2cnc(C)c2C)C[C@@H]2CC[C@H]1N2.Cl.Cl
InChIInChI=1S/C16H26N4O.2ClH/c1-4-16(9-13-5-6-14(16)19-13)15(21)17-7-8-20-10-18-11(2)12(20)3;;/h10,13-14,19H,4-9H2,1-3H3,(H,17,21);2*1H/t13-,14+,16+;;/m0../s1
InChIKeyPOPJTTGHAWPNEE-SNGYPILLSA-N
MW363.33 g/mol
LogP2.38
Rot. Bonds5

About (1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

(1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (PubChem CID 154919539) has the molecular formula C16H28Cl2N4O and a molecular weight of 363.33 g/mol. Its IUPAC name is (1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
PubChem CID154919539
Molecular FormulaC16H28Cl2N4O
Molecular Weight363.33 g/mol
Exact Mass362.16
IUPAC Name(1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCC[C@@]1(C(=O)NCCn2cnc(C)c2C)C[C@@H]2CC[C@H]1N2.Cl.Cl
InChIInChI=1S/C16H26N4O.2ClH/c1-4-16(9-13-5-6-14(16)19-13)15(21)17-7-8-20-10-18-11(2)12(20)3;;/h10,13-14,19H,4-9H2,1-3H3,(H,17,21);2*1H/t13-,14+,16+;;/m0../s1
InChIKeyPOPJTTGHAWPNEE-SNGYPILLSA-N
XLogP2.38
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The IUPAC name of (1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (CID 154919539) is (1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The canonical SMILES for (1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is CC[C@@]1(C(=O)NCCn2cnc(C)c2C)C[C@@H]2CC[C@H]1N2.Cl.Cl.
What is the InChIKey of (1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The InChIKey is POPJTTGHAWPNEE-SNGYPILLSA-N. The full InChI is InChI=1S/C16H26N4O.2ClH/c1-4-16(9-13-5-6-14(16)19-13)15(21)17-7-8-20-10-18-11(2)12(20)3;;/h10,13-14,19H,4-9H2,1-3H3,(H,17,21);2*1H/t13-,14+,16+;;/m0../s1.
What are the key properties of (1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
(1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride has a molecular weight of 363.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 154919539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).