N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide

C22H23ClN4O2 — CID 92892750

About N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide (PubChem CID 92892750) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide
• PubChem CID: 92892750
• Molecular Formula: C22H23ClN4O2
• Molecular Weight: 410.91 g/mol
• Exact Mass: 410.15
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide
• SMILES: C[C@H]1CCc2nc3ncn(CC(=O)NCCc4ccc(Cl)cc4)c(=O)c3cc2C1
• InChI: InChI=1S/C22H23ClN4O2/c1-14-2-7-19-16(10-14)11-18-21(26-19)25-13-27(22(18)29)12-20(28)24-9-8-15-3-5-17(23)6-4-15/h3-6,11,13-14H,2,7-10,12H2,1H3,(H,24,28)/t14-/m0/s1
• InChIKey: PMWWHXLTBFZFGX-AWEZNQCLSA-N
• XLogP: 2.93
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.91
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide (CID 92892750) is N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide is C[C@H]1CCc2nc3ncn(CC(=O)NCCc4ccc(Cl)cc4)c(=O)c3cc2C1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide?

The InChIKey is PMWWHXLTBFZFGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-14-2-7-19-16(10-14)11-18-21(26-19)25-13-27(22(18)29)12-20(28)24-9-8-15-3-5-17(23)6-4-15/h3-6,11,13-14H,2,7-10,12H2,1H3,(H,24,28)/t14-/m0/s1.

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide?

N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide has a molecular weight of 410.91 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide is sourced from PubChem (CID 92892750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).