3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C30H31ClN6O2 — CID 3187548

About 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187548) has the molecular formula C30H31ClN6O2 and a molecular weight of 543.07 g/mol. Its IUPAC name is 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3187548
• Molecular Formula: C30H31ClN6O2
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.22
• IUPAC Name: 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C30H31ClN6O2/c1-20-9-10-21(2)27-25(20)17-26(30(38)32-27)28(29-33-34-35-37(29)15-16-39-3)36(18-22-7-5-4-6-8-22)19-23-11-13-24(31)14-12-23/h4-14,17,28H,15-16,18-19H2,1-3H3,(H,32,38)
• InChIKey: CBMZHPHQYYDEMA-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 3187548) is 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1.

What is the InChIKey of 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is CBMZHPHQYYDEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O2/c1-20-9-10-21(2)27-25(20)17-26(30(38)32-27)28(29-33-34-35-37(29)15-16-39-3)36(18-22-7-5-4-6-8-22)19-23-11-13-24(31)14-12-23/h4-14,17,28H,15-16,18-19H2,1-3H3,(H,32,38).

What are the key properties of 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 543.07 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).