2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one

C18H18ClN3O3S — CID 5303285

IUPAC2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)c(=O)nc2ccc(Cl)cn23)C1
InChIInChI=1S/C18H18ClN3O3S/c1-12-3-2-8-21(10-12)26(24,25)14-5-6-16-15(9-14)18(23)20-17-7-4-13(19)11-22(16)17/h4-7,9,11-12H,2-3,8,10H2,1H3
InChIKeyCEXXYGWFJUELEA-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.92
Rot. Bonds2

About 2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one

2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one (PubChem CID 5303285) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one.

Molecular Properties

Compound Name2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one
PubChem CID5303285
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)c(=O)nc2ccc(Cl)cn23)C1
InChIInChI=1S/C18H18ClN3O3S/c1-12-3-2-8-21(10-12)26(24,25)14-5-6-16-15(9-14)18(23)20-17-7-4-13(19)11-22(16)17/h4-7,9,11-12H,2-3,8,10H2,1H3
InChIKeyCEXXYGWFJUELEA-UHFFFAOYSA-N
XLogP2.92
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one?
The IUPAC name of 2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one (CID 5303285) is 2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one.
What is the SMILES notation for 2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one?
The canonical SMILES for 2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one is CC1CCCN(S(=O)(=O)c2ccc3c(c2)c(=O)nc2ccc(Cl)cn23)C1.
What is the InChIKey of 2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one?
The InChIKey is CEXXYGWFJUELEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-12-3-2-8-21(10-12)26(24,25)14-5-6-16-15(9-14)18(23)20-17-7-4-13(19)11-22(16)17/h4-7,9,11-12H,2-3,8,10H2,1H3.
What are the key properties of 2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one?
2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one has a molecular weight of 391.88 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(3-methylpiperidin-1-yl)sulfonylpyrido[1,2-a]quinazolin-6-one is sourced from PubChem (CID 5303285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).