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

C22H24ClN3O3 — CID 99749630

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

(5aS)-N-(3-chloro-4-methoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (PubChem CID 99749630) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is (5aS)-N-(3-chloro-4-methoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: (5aS)-N-(3-chloro-4-methoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
• PubChem CID: 99749630
• Molecular Formula: C22H24ClN3O3
• Molecular Weight: 413.91 g/mol
• Exact Mass: 413.15
• IUPAC Name: (5aS)-N-(3-chloro-4-methoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
• SMILES: CCN1c2cc(C(=O)Nc3ccc(OC)c(Cl)c3)ccc2C(=O)N2CCCC[C@H]21
• InChI: InChI=1S/C22H24ClN3O3/c1-3-25-18-12-14(21(27)24-15-8-10-19(29-2)17(23)13-15)7-9-16(18)22(28)26-11-5-4-6-20(25)26/h7-10,12-13,20H,3-6,11H2,1-2H3,(H,24,27)/t20-/m0/s1
• InChIKey: CYVRIOOXKCYSMO-FQEVSTJZSA-N
• XLogP: 4.39
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.91
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5aS)-N-(3-chloro-4-methoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (CID 99749630) is (5aS)-N-(3-chloro-4-methoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

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

The canonical SMILES for (5aS)-N-(3-chloro-4-methoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is CCN1c2cc(C(=O)Nc3ccc(OC)c(Cl)c3)ccc2C(=O)N2CCCC[C@H]21.

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

The InChIKey is CYVRIOOXKCYSMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-3-25-18-12-14(21(27)24-15-8-10-19(29-2)17(23)13-15)7-9-16(18)22(28)26-11-5-4-6-20(25)26/h7-10,12-13,20H,3-6,11H2,1-2H3,(H,24,27)/t20-/m0/s1.

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

(5aS)-N-(3-chloro-4-methoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS)-N-(3-chloro-4-methoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 99749630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).