4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde

C16H21N3O4 — CID 22945783

IUPAC4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde
SMILESCOc1cc2c(cc1OC)NC(=O)N(C1CCN(C=O)CC1)C2
InChIInChI=1S/C16H21N3O4/c1-22-14-7-11-9-19(12-3-5-18(10-20)6-4-12)16(21)17-13(11)8-15(14)23-2/h7-8,10,12H,3-6,9H2,1-2H3,(H,17,21)
InChIKeyAABUJOMIWFUBCQ-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.67
Rot. Bonds4

About 4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde

4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde (PubChem CID 22945783) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde
PubChem CID22945783
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde
SMILESCOc1cc2c(cc1OC)NC(=O)N(C1CCN(C=O)CC1)C2
InChIInChI=1S/C16H21N3O4/c1-22-14-7-11-9-19(12-3-5-18(10-20)6-4-12)16(21)17-13(11)8-15(14)23-2/h7-8,10,12H,3-6,9H2,1-2H3,(H,17,21)
InChIKeyAABUJOMIWFUBCQ-UHFFFAOYSA-N
XLogP1.67
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde?
The IUPAC name of 4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde (CID 22945783) is 4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde.
What is the SMILES notation for 4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde?
The canonical SMILES for 4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde is COc1cc2c(cc1OC)NC(=O)N(C1CCN(C=O)CC1)C2.
What is the InChIKey of 4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde?
The InChIKey is AABUJOMIWFUBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-22-14-7-11-9-19(12-3-5-18(10-20)6-4-12)16(21)17-13(11)8-15(14)23-2/h7-8,10,12H,3-6,9H2,1-2H3,(H,17,21).
What are the key properties of 4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde?
4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde has a molecular weight of 319.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 22945783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).