ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate

C22H33N5O4 — CID 23492759

IUPACethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(N3CC4(C)CC3CC(C)(C)C4)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H33N5O4/c1-5-31-20(28)15-6-8-25(9-7-15)18-17(27(29)30)19(24-14-23-18)26-13-22(4)11-16(26)10-21(2,3)12-22/h14-16H,5-13H2,1-4H3
InChIKeyQSPPTHYGBLLOMR-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.57
Rot. Bonds5

About ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 23492759) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID23492759
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Nameethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(N3CC4(C)CC3CC(C)(C)C4)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H33N5O4/c1-5-31-20(28)15-6-8-25(9-7-15)18-17(27(29)30)19(24-14-23-18)26-13-22(4)11-16(26)10-21(2,3)12-22/h14-16H,5-13H2,1-4H3
InChIKeyQSPPTHYGBLLOMR-UHFFFAOYSA-N
XLogP3.57
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 23489702
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 23494134
1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane
CID 23492824
ethyl 1-[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23493102
ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216358
ethyl 1-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494177
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate
CID 23492789
ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494221
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate (CID 23492759) is ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(N3CC4(C)CC3CC(C)(C)C4)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is QSPPTHYGBLLOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-5-31-20(28)15-6-8-25(9-7-15)18-17(27(29)30)19(24-14-23-18)26-13-22(4)11-16(26)10-21(2,3)12-22/h14-16H,5-13H2,1-4H3.
What are the key properties of ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23492759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).