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

C20H20BrN3O2 — CID 99749609

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

(5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (PubChem CID 99749609) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: (5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
• PubChem CID: 99749609
• Molecular Formula: C20H20BrN3O2
• Molecular Weight: 414.30 g/mol
• Exact Mass: 413.07
• IUPAC Name: (5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
• SMILES: CN1c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C(=O)N2CCCC[C@H]21
• InChI: InChI=1S/C20H20BrN3O2/c1-23-17-12-13(19(25)22-15-8-6-14(21)7-9-15)5-10-16(17)20(26)24-11-3-2-4-18(23)24/h5-10,12,18H,2-4,11H2,1H3,(H,22,25)/t18-/m0/s1
• InChIKey: YSKQNFVNIMFMEA-SFHVURJKSA-N
• XLogP: 4.10
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.30
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (CID 99749609) is (5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

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

The canonical SMILES for (5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is CN1c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C(=O)N2CCCC[C@H]21.

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

The InChIKey is YSKQNFVNIMFMEA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-23-17-12-13(19(25)22-15-8-6-14(21)7-9-15)5-10-16(17)20(26)24-11-3-2-4-18(23)24/h5-10,12,18H,2-4,11H2,1H3,(H,22,25)/t18-/m0/s1.

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

(5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide has a molecular weight of 414.30 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 99749609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).