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

C23H27N3O3 — CID 99759063

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

(5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (PubChem CID 99759063) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: (5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
• PubChem CID: 99759063
• Molecular Formula: C23H27N3O3
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.21
• IUPAC Name: (5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
• SMILES: CCOc1ccc(NC(=O)c2ccc3c(c2)N(CC)[C@H]2CCCCN2C3=O)cc1
• InChI: InChI=1S/C23H27N3O3/c1-3-25-20-15-16(22(27)24-17-9-11-18(12-10-17)29-4-2)8-13-19(20)23(28)26-14-6-5-7-21(25)26/h8-13,15,21H,3-7,14H2,1-2H3,(H,24,27)/t21-/m1/s1
• InChIKey: KQVNCDXBHGXCQI-OAQYLSRUSA-N
• XLogP: 4.13
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (CID 99759063) is (5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

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

The canonical SMILES for (5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is CCOc1ccc(NC(=O)c2ccc3c(c2)N(CC)[C@H]2CCCCN2C3=O)cc1.

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

The InChIKey is KQVNCDXBHGXCQI-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-25-20-15-16(22(27)24-17-9-11-18(12-10-17)29-4-2)8-13-19(20)23(28)26-14-6-5-7-21(25)26/h8-13,15,21H,3-7,14H2,1-2H3,(H,24,27)/t21-/m1/s1.

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

(5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 99759063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).