methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

C14H22N4O2 — CID 72924108

IUPACmethyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1nc[nH]c1C)C2
InChIInChI=1S/C14H22N4O2/c1-10-13(16-9-15-10)8-17-5-11-3-4-12(7-17)18(6-11)14(19)20-2/h9,11-12H,3-8H2,1-2H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyIGPZOGIZFOGQAT-NWDGAFQWSA-N
MW278.36 g/mol
LogP1.38
Rot. Bonds2

About methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 72924108) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID72924108
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Namemethyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1nc[nH]c1C)C2
InChIInChI=1S/C14H22N4O2/c1-10-13(16-9-15-10)8-17-5-11-3-4-12(7-17)18(6-11)14(19)20-2/h9,11-12H,3-8H2,1-2H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyIGPZOGIZFOGQAT-NWDGAFQWSA-N
XLogP1.38
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (CID 72924108) is methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is COC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1nc[nH]c1C)C2.
What is the InChIKey of methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is IGPZOGIZFOGQAT-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10-13(16-9-15-10)8-17-5-11-3-4-12(7-17)18(6-11)14(19)20-2/h9,11-12H,3-8H2,1-2H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 278.36 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 72924108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).