2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde

C18H21N3O5 — CID 175286086

IUPAC2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde
SMILESCOc1cc2nc(C)n(C3CCC(C(=O)C=O)NC3)c(=O)c2cc1OC
InChIInChI=1S/C18H21N3O5/c1-10-20-14-7-17(26-3)16(25-2)6-12(14)18(24)21(10)11-4-5-13(19-8-11)15(23)9-22/h6-7,9,11,13,19H,4-5,8H2,1-3H3
InChIKeyAABBDAPHTNLRGP-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.78
Rot. Bonds5

About 2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde

2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde (PubChem CID 175286086) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde
PubChem CID175286086
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde
SMILESCOc1cc2nc(C)n(C3CCC(C(=O)C=O)NC3)c(=O)c2cc1OC
InChIInChI=1S/C18H21N3O5/c1-10-20-14-7-17(26-3)16(25-2)6-12(14)18(24)21(10)11-4-5-13(19-8-11)15(23)9-22/h6-7,9,11,13,19H,4-5,8H2,1-3H3
InChIKeyAABBDAPHTNLRGP-UHFFFAOYSA-N
XLogP0.78
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde (CID 175286086) is 2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde is COc1cc2nc(C)n(C3CCC(C(=O)C=O)NC3)c(=O)c2cc1OC.
What is the InChIKey of 2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde?
The InChIKey is AABBDAPHTNLRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-10-20-14-7-17(26-3)16(25-2)6-12(14)18(24)21(10)11-4-5-13(19-8-11)15(23)9-22/h6-7,9,11,13,19H,4-5,8H2,1-3H3.
What are the key properties of 2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde?
2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde has a molecular weight of 359.38 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175286086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).