3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

C33H37N7O — CID 1471158

About 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1471158) has the molecular formula C33H37N7O and a molecular weight of 547.71 g/mol. Its IUPAC name is 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 1471158
• Molecular Formula: C33H37N7O
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.31
• IUPAC Name: 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4cccc(C)c4C)CC3)cc2c1
• InChI: InChI=1S/C33H37N7O/c1-4-25-13-14-29-27(21-25)22-28(33(41)34-29)31(32-35-36-37-40(32)16-15-26-10-6-5-7-11-26)39-19-17-38(18-20-39)30-12-8-9-23(2)24(30)3/h5-14,21-22,31H,4,15-20H2,1-3H3,(H,34,41)/t31-/m1/s1
• InChIKey: MMPBYRBKRRONKX-WJOKGBTCSA-N
• XLogP: 4.85
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 1471158) is 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4cccc(C)c4C)CC3)cc2c1.

What is the InChIKey of 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is MMPBYRBKRRONKX-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H37N7O/c1-4-25-13-14-29-27(21-25)22-28(33(41)34-29)31(32-35-36-37-40(32)16-15-26-10-6-5-7-11-26)39-19-17-38(18-20-39)30-12-8-9-23(2)24(30)3/h5-14,21-22,31H,4,15-20H2,1-3H3,(H,34,41)/t31-/m1/s1.

What are the key properties of 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 547.71 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1471158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).