3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde

C16H18N2O3 — CID 23556298

IUPAC3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde
SMILESCNCCCn1cc(C(C)=O)c(=O)c2ccc(C=O)cc21
InChIInChI=1S/C16H18N2O3/c1-11(20)14-9-18(7-3-6-17-2)15-8-12(10-19)4-5-13(15)16(14)21/h4-5,8-10,17H,3,6-7H2,1-2H3
InChIKeyADHGTVOLVUMUIJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.63
Rot. Bonds6

About 3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde

3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde (PubChem CID 23556298) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde
PubChem CID23556298
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde
SMILESCNCCCn1cc(C(C)=O)c(=O)c2ccc(C=O)cc21
InChIInChI=1S/C16H18N2O3/c1-11(20)14-9-18(7-3-6-17-2)15-8-12(10-19)4-5-13(15)16(14)21/h4-5,8-10,17H,3,6-7H2,1-2H3
InChIKeyADHGTVOLVUMUIJ-UHFFFAOYSA-N
XLogP1.63
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde?
The IUPAC name of 3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde (CID 23556298) is 3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde.
What is the SMILES notation for 3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde?
The canonical SMILES for 3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde is CNCCCn1cc(C(C)=O)c(=O)c2ccc(C=O)cc21.
What is the InChIKey of 3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde?
The InChIKey is ADHGTVOLVUMUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(20)14-9-18(7-3-6-17-2)15-8-12(10-19)4-5-13(15)16(14)21/h4-5,8-10,17H,3,6-7H2,1-2H3.
What are the key properties of 3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde?
3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde has a molecular weight of 286.33 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[3-(methylamino)propyl]-4-oxoquinoline-7-carbaldehyde is sourced from PubChem (CID 23556298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).