6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one

C29H38N6O — CID 3204505

About 6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one

6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one (PubChem CID 3204505) has the molecular formula C29H38N6O and a molecular weight of 486.66 g/mol. Its IUPAC name is 6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
• PubChem CID: 3204505
• Molecular Formula: C29H38N6O
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.31
• IUPAC Name: 6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
• SMILES: CCCC(c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C29H38N6O/c1-7-9-26(27-31-32-33-35(27)29(5,6)8-2)34(18-22-13-10-20(3)11-14-22)19-24-17-23-16-21(4)12-15-25(23)30-28(24)36/h10-17,26H,7-9,18-19H2,1-6H3,(H,30,36)
• InChIKey: JLUNTAPDHHDZIV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one?

The IUPAC name of 6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one (CID 3204505) is 6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one?

The canonical SMILES for 6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one is CCCC(c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O.

What is the InChIKey of 6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one?

The InChIKey is JLUNTAPDHHDZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O/c1-7-9-26(27-31-32-33-35(27)29(5,6)8-2)34(18-22-13-10-20(3)11-14-22)19-24-17-23-16-21(4)12-15-25(23)30-28(24)36/h10-17,26H,7-9,18-19H2,1-6H3,(H,30,36).

What are the key properties of 6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one?

6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 486.66 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3204505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).