(7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde

C13H19NO2 — CID 134964442

IUPAC(7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde
SMILESCC(=O)N1CCCC2=C(C=O)C[C@@H](C)C[C@H]21
InChIInChI=1S/C13H19NO2/c1-9-6-11(8-15)12-4-3-5-14(10(2)16)13(12)7-9/h8-9,13H,3-7H2,1-2H3/t9-,13-/m1/s1
InChIKeyNDKYAXSWDDJBIV-NOZJJQNGSA-N
MW221.30 g/mol
LogP1.92
Rot. Bonds1

About (7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde

(7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde (PubChem CID 134964442) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde.

Molecular Properties

Compound Name(7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde
PubChem CID134964442
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde
SMILESCC(=O)N1CCCC2=C(C=O)C[C@@H](C)C[C@H]21
InChIInChI=1S/C13H19NO2/c1-9-6-11(8-15)12-4-3-5-14(10(2)16)13(12)7-9/h8-9,13H,3-7H2,1-2H3/t9-,13-/m1/s1
InChIKeyNDKYAXSWDDJBIV-NOZJJQNGSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde?
The IUPAC name of (7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde (CID 134964442) is (7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde.
What is the SMILES notation for (7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde?
The canonical SMILES for (7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde is CC(=O)N1CCCC2=C(C=O)C[C@@H](C)C[C@H]21.
What is the InChIKey of (7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde?
The InChIKey is NDKYAXSWDDJBIV-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-6-11(8-15)12-4-3-5-14(10(2)16)13(12)7-9/h8-9,13H,3-7H2,1-2H3/t9-,13-/m1/s1.
What are the key properties of (7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde?
(7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde has a molecular weight of 221.30 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aR)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinoline-5-carbaldehyde is sourced from PubChem (CID 134964442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).