(4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide

C12H20INO — CID 90478407

IUPAC(4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide
SMILESC[C@@H]1C(=O)C=C2[C@H]1C[N+](C)(C)C[C@@H]2C.[I-]
InChIInChI=1S/C12H20NO.HI/c1-8-6-13(3,4)7-11-9(2)12(14)5-10(8)11;/h5,8-9,11H,6-7H2,1-4H3;1H/q+1;/p-1/t8-,9-,11-;/m0./s1
InChIKeyMKDKOSRHKGYNDP-GRIHUTHFSA-M
MW321.20 g/mol
LogP-1.52
Rot. Bonds

About (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide

(4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide (PubChem CID 90478407) has the molecular formula C12H20INO and a molecular weight of 321.20 g/mol. Its IUPAC name is (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide.

Molecular Properties

Compound Name(4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide
PubChem CID90478407
Molecular FormulaC12H20INO
Molecular Weight321.20 g/mol
Exact Mass321.06
IUPAC Name(4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide
SMILESC[C@@H]1C(=O)C=C2[C@H]1C[N+](C)(C)C[C@@H]2C.[I-]
InChIInChI=1S/C12H20NO.HI/c1-8-6-13(3,4)7-11-9(2)12(14)5-10(8)11;/h5,8-9,11H,6-7H2,1-4H3;1H/q+1;/p-1/t8-,9-,11-;/m0./s1
InChIKeyMKDKOSRHKGYNDP-GRIHUTHFSA-M
XLogP-1.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 5-1.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide?
The IUPAC name of (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide (CID 90478407) is (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide.
What is the SMILES notation for (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide?
The canonical SMILES for (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide is C[C@@H]1C(=O)C=C2[C@H]1C[N+](C)(C)C[C@@H]2C.[I-].
What is the InChIKey of (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide?
The InChIKey is MKDKOSRHKGYNDP-GRIHUTHFSA-M. The full InChI is InChI=1S/C12H20NO.HI/c1-8-6-13(3,4)7-11-9(2)12(14)5-10(8)11;/h5,8-9,11H,6-7H2,1-4H3;1H/q+1;/p-1/t8-,9-,11-;/m0./s1.
What are the key properties of (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide?
(4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide has a molecular weight of 321.20 g/mol, XLogP of -1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one iodide is sourced from PubChem (CID 90478407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).