7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde

C17H19NO3 — CID 82018972

IUPAC7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde
SMILESCc1ccc2c(N3CCCC(C)C3)c(C=O)c(=O)oc2c1
InChIInChI=1S/C17H19NO3/c1-11-5-6-13-15(8-11)21-17(20)14(10-19)16(13)18-7-3-4-12(2)9-18/h5-6,8,10,12H,3-4,7,9H2,1-2H3
InChIKeyFMKWQVFYLMIDHZ-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.15
Rot. Bonds2

About 7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde

7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde (PubChem CID 82018972) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde
PubChem CID82018972
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde
SMILESCc1ccc2c(N3CCCC(C)C3)c(C=O)c(=O)oc2c1
InChIInChI=1S/C17H19NO3/c1-11-5-6-13-15(8-11)21-17(20)14(10-19)16(13)18-7-3-4-12(2)9-18/h5-6,8,10,12H,3-4,7,9H2,1-2H3
InChIKeyFMKWQVFYLMIDHZ-UHFFFAOYSA-N
XLogP3.15
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde?
The IUPAC name of 7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde (CID 82018972) is 7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde.
What is the SMILES notation for 7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde?
The canonical SMILES for 7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde is Cc1ccc2c(N3CCCC(C)C3)c(C=O)c(=O)oc2c1.
What is the InChIKey of 7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde?
The InChIKey is FMKWQVFYLMIDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-5-6-13-15(8-11)21-17(20)14(10-19)16(13)18-7-3-4-12(2)9-18/h5-6,8,10,12H,3-4,7,9H2,1-2H3.
What are the key properties of 7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde?
7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde has a molecular weight of 285.34 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde is sourced from PubChem (CID 82018972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).