5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide

C28H35N3O3 — CID 24966612

IUPAC5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide
SMILESC#Cc1cncc(C(=O)NC2CC3CCC(C2)N3C(C)c2ccc(OCCOC)c(C)c2C)c1
InChIInChI=1S/C28H35N3O3/c1-6-21-13-22(17-29-16-21)28(32)30-23-14-24-7-8-25(15-23)31(24)20(4)26-9-10-27(19(3)18(26)2)34-12-11-33-5/h1,9-10,13,16-17,20,23-25H,7-8,11-12,14-15H2,2-5H3,(H,30,32)
InChIKeyDCMDGXGFOFZCIQ-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.19
Rot. Bonds8

About 5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide

5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide (PubChem CID 24966612) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide
PubChem CID24966612
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide
SMILESC#Cc1cncc(C(=O)NC2CC3CCC(C2)N3C(C)c2ccc(OCCOC)c(C)c2C)c1
InChIInChI=1S/C28H35N3O3/c1-6-21-13-22(17-29-16-21)28(32)30-23-14-24-7-8-25(15-23)31(24)20(4)26-9-10-27(19(3)18(26)2)34-12-11-33-5/h1,9-10,13,16-17,20,23-25H,7-8,11-12,14-15H2,2-5H3,(H,30,32)
InChIKeyDCMDGXGFOFZCIQ-UHFFFAOYSA-N
XLogP4.19
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide?
The IUPAC name of 5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide (CID 24966612) is 5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide is C#Cc1cncc(C(=O)NC2CC3CCC(C2)N3C(C)c2ccc(OCCOC)c(C)c2C)c1.
What is the InChIKey of 5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide?
The InChIKey is DCMDGXGFOFZCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-6-21-13-22(17-29-16-21)28(32)30-23-14-24-7-8-25(15-23)31(24)20(4)26-9-10-27(19(3)18(26)2)34-12-11-33-5/h1,9-10,13,16-17,20,23-25H,7-8,11-12,14-15H2,2-5H3,(H,30,32).
What are the key properties of 5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide?
5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-N-[8-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 24966612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).