benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H25N5O3 — CID 171948774

IUPACbenzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cnc(-n2ccnc2)nc1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H25N5O3/c30-22(19-13-26-23(27-14-19)28-10-9-25-16-28)18-11-20-7-4-8-21(12-18)29(20)24(31)32-15-17-5-2-1-3-6-17/h1-3,5-6,9-10,13-14,16,18,20-21H,4,7-8,11-12,15H2
InChIKeyQQYVCHZTAOXPEB-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.81
Rot. Bonds5

About benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171948774) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171948774
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Namebenzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cnc(-n2ccnc2)nc1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H25N5O3/c30-22(19-13-26-23(27-14-19)28-10-9-25-16-28)18-11-20-7-4-8-21(12-18)29(20)24(31)32-15-17-5-2-1-3-6-17/h1-3,5-6,9-10,13-14,16,18,20-21H,4,7-8,11-12,15H2
InChIKeyQQYVCHZTAOXPEB-UHFFFAOYSA-N
XLogP3.81
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940386
benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943896
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937565
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949149
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171948774) is benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1cnc(-n2ccnc2)nc1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is QQYVCHZTAOXPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c30-22(19-13-26-23(27-14-19)28-10-9-25-16-28)18-11-20-7-4-8-21(12-18)29(20)24(31)32-15-17-5-2-1-3-6-17/h1-3,5-6,9-10,13-14,16,18,20-21H,4,7-8,11-12,15H2.
What are the key properties of benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171948774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).