3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

C27H41N3O — CID 151587535

IUPAC3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESC#Cc1cc(CCCCCCCCCC(C)(C)C)cnc1N1C(=O)N(C)C2CCCC21
InChIInChI=1S/C27H41N3O/c1-6-22-19-21(15-12-10-8-7-9-11-13-18-27(2,3)4)20-28-25(22)30-24-17-14-16-23(24)29(5)26(30)31/h1,19-20,23-24H,7-18H2,2-5H3
InChIKeyQHUQMMWIWCEDQS-UHFFFAOYSA-N
MW423.65 g/mol
LogP6.57
Rot. Bonds10

About 3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (PubChem CID 151587535) has the molecular formula C27H41N3O and a molecular weight of 423.65 g/mol. Its IUPAC name is 3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.

Molecular Properties

Compound Name3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
PubChem CID151587535
Molecular FormulaC27H41N3O
Molecular Weight423.65 g/mol
Exact Mass423.32
IUPAC Name3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESC#Cc1cc(CCCCCCCCCC(C)(C)C)cnc1N1C(=O)N(C)C2CCCC21
InChIInChI=1S/C27H41N3O/c1-6-22-19-21(15-12-10-8-7-9-11-13-18-27(2,3)4)20-28-25(22)30-24-17-14-16-23(24)29(5)26(30)31/h1,19-20,23-24H,7-18H2,2-5H3
InChIKeyQHUQMMWIWCEDQS-UHFFFAOYSA-N
XLogP6.57
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The IUPAC name of 3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (CID 151587535) is 3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.
What is the SMILES notation for 3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The canonical SMILES for 3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is C#Cc1cc(CCCCCCCCCC(C)(C)C)cnc1N1C(=O)N(C)C2CCCC21.
What is the InChIKey of 3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The InChIKey is QHUQMMWIWCEDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O/c1-6-22-19-21(15-12-10-8-7-9-11-13-18-27(2,3)4)20-28-25(22)30-24-17-14-16-23(24)29(5)26(30)31/h1,19-20,23-24H,7-18H2,2-5H3.
What are the key properties of 3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one has a molecular weight of 423.65 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is sourced from PubChem (CID 151587535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).