N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide

C21H22BrN3O2 — CID 122172229

About N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide

N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (PubChem CID 122172229) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
• PubChem CID: 122172229
• Molecular Formula: C21H22BrN3O2
• Molecular Weight: 428.33 g/mol
• Exact Mass: 427.09
• IUPAC Name: N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
• SMILES: CN1c2cc(C(=O)NCc3ccc(Br)cc3)ccc2C(=O)N2CCCCC21
• InChI: InChI=1S/C21H22BrN3O2/c1-24-18-12-15(20(26)23-13-14-5-8-16(22)9-6-14)7-10-17(18)21(27)25-11-3-2-4-19(24)25/h5-10,12,19H,2-4,11,13H2,1H3,(H,23,26)
• InChIKey: WCIDSQPCNFFXRN-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.33
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (CID 122172229) is N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is CN1c2cc(C(=O)NCc3ccc(Br)cc3)ccc2C(=O)N2CCCCC21.

What is the InChIKey of N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?

The InChIKey is WCIDSQPCNFFXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-24-18-12-15(20(26)23-13-14-5-8-16(22)9-6-14)7-10-17(18)21(27)25-11-3-2-4-19(24)25/h5-10,12,19H,2-4,11,13H2,1H3,(H,23,26).

What are the key properties of N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?

N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide has a molecular weight of 428.33 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 122172229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).