2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide

C22H18ClN3O2 — CID 3617583

IUPAC2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3nc4ccc(Cl)cc4c(=O)n3c2)cc1
InChIInChI=1S/C22H18ClN3O2/c1-14-2-4-15(5-3-14)10-11-24-21(27)16-6-9-20-25-19-8-7-17(23)12-18(19)22(28)26(20)13-16/h2-9,12-13H,10-11H2,1H3,(H,24,27)
InChIKeyZPLWCXMKZZJGFY-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.78
Rot. Bonds4

About 2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide

2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide (PubChem CID 3617583) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide
PubChem CID3617583
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3nc4ccc(Cl)cc4c(=O)n3c2)cc1
InChIInChI=1S/C22H18ClN3O2/c1-14-2-4-15(5-3-14)10-11-24-21(27)16-6-9-20-25-19-8-7-17(23)12-18(19)22(28)26(20)13-16/h2-9,12-13H,10-11H2,1H3,(H,24,27)
InChIKeyZPLWCXMKZZJGFY-UHFFFAOYSA-N
XLogP3.78
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide?
The IUPAC name of 2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide (CID 3617583) is 2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide is Cc1ccc(CCNC(=O)c2ccc3nc4ccc(Cl)cc4c(=O)n3c2)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide?
The InChIKey is ZPLWCXMKZZJGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-14-2-4-15(5-3-14)10-11-24-21(27)16-6-9-20-25-19-8-7-17(23)12-18(19)22(28)26(20)13-16/h2-9,12-13H,10-11H2,1H3,(H,24,27).
What are the key properties of 2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide?
2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methylphenyl)ethyl]-11-oxopyrido[2,1-b]quinazoline-8-carboxamide is sourced from PubChem (CID 3617583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).