(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

C32H41N6O2- — CID 140880665

About (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 140880665) has the molecular formula C32H41N6O2- and a molecular weight of 541.72 g/mol. Its IUPAC name is (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• PubChem CID: 140880665
• Molecular Formula: C32H41N6O2-
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.33
• IUPAC Name: (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• SMILES: CCC1CCN(Cc2nccn2Cc2cc([C@@H](c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)[O-])ccc2C)CC1
• InChI: InChI=1S/C32H42N6O2/c1-7-23-12-15-37(16-13-23)20-28-33-14-17-38(28)19-25-18-24(9-8-21(25)2)29(32(4,5)31(39)40)26-10-11-27-30(22(26)3)34-35-36(27)6/h8-11,14,17-18,23,29H,7,12-13,15-16,19-20H2,1-6H3,(H,39,40)/p-1/t29-/m0/s1
• InChIKey: JGVDXUYCZMKQBY-LJAQVGFWSA-M
• XLogP: 4.36
• TPSA: 91.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The IUPAC name of (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (CID 140880665) is (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

What is the SMILES notation for (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The canonical SMILES for (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is CCC1CCN(Cc2nccn2Cc2cc([C@@H](c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)[O-])ccc2C)CC1.

What is the InChIKey of (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The InChIKey is JGVDXUYCZMKQBY-LJAQVGFWSA-M. The full InChI is InChI=1S/C32H42N6O2/c1-7-23-12-15-37(16-13-23)20-28-33-14-17-38(28)19-25-18-24(9-8-21(25)2)29(32(4,5)31(39)40)26-10-11-27-30(22(26)3)34-35-36(27)6/h8-11,14,17-18,23,29H,7,12-13,15-16,19-20H2,1-6H3,(H,39,40)/p-1/t29-/m0/s1.

What are the key properties of (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 541.72 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 140880665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).