5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde

C13H17NO3 — CID 159500959

IUPAC5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde
SMILES[2H]C1([2H])CCCc2nc(C(OC)OC)c(C=O)cc21
InChIInChI=1S/C13H17NO3/c1-16-13(17-2)12-10(8-15)7-9-5-3-4-6-11(9)14-12/h7-8,13H,3-6H2,1-2H3/i5D2
InChIKeyLZJNIOCVKDYUAQ-BFWBPSQCSA-N
MW237.30 g/mol
LogP2.06
Rot. Bonds4

About 5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde

5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde (PubChem CID 159500959) has the molecular formula C13H17NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde.

Molecular Properties

Compound Name5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde
PubChem CID159500959
Molecular FormulaC13H17NO3
Molecular Weight237.30 g/mol
Exact Mass237.13
IUPAC Name5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde
SMILES[2H]C1([2H])CCCc2nc(C(OC)OC)c(C=O)cc21
InChIInChI=1S/C13H17NO3/c1-16-13(17-2)12-10(8-15)7-9-5-3-4-6-11(9)14-12/h7-8,13H,3-6H2,1-2H3/i5D2
InChIKeyLZJNIOCVKDYUAQ-BFWBPSQCSA-N
XLogP2.06
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinoline-3-carbaldehyde
CID 163905685
2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbaldehyde
CID 82415425
4-deuterio-2-methoxy-5,6,7,8-tetrahydroquinoline-3-carbaldehyde
CID 54471711
2-(dimethoxymethyl)-5-ethyl-6-(methylamino)pyridine-3-carbaldehyde
CID 142393035
2-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 84684770
7-(dimethoxymethyl)-6-iodo-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 118036794
2-amino-6-hydroxy-5,6,7,8-tetrahydroquinoline-3-carbaldehyde
CID 130131058
4-[[2-(2-hydroxy-1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]morpholin-3-one
CID 159767960
5-(dimethoxymethyl)-2-methylbenzaldehyde
CID 115019768
2-(difluoromethyl)-3-fluoro-6-methoxypyridine-4-carbaldehyde
CID 118808991
2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid
CID 158465071
2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 116533417

Frequently Asked Questions

What is the IUPAC name of 5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde?
The IUPAC name of 5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde (CID 159500959) is 5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde.
What is the SMILES notation for 5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde?
The canonical SMILES for 5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde is [2H]C1([2H])CCCc2nc(C(OC)OC)c(C=O)cc21.
What is the InChIKey of 5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde?
The InChIKey is LZJNIOCVKDYUAQ-BFWBPSQCSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-13(17-2)12-10(8-15)7-9-5-3-4-6-11(9)14-12/h7-8,13H,3-6H2,1-2H3/i5D2.
What are the key properties of 5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde?
5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde has a molecular weight of 237.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dideuterio-2-(dimethoxymethyl)-7,8-dihydro-6H-quinoline-3-carbaldehyde is sourced from PubChem (CID 159500959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).