3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

C27H31N5O2S — CID 45215274

About 3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 45215274) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• PubChem CID: 45215274
• Molecular Formula: C27H31N5O2S
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.22
• IUPAC Name: 3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• SMILES: Cc1ccc2nc(N(C)Cc3ccn[nH]3)c(CN(CC3CCCO3)C(=O)c3sccc3C)cc2c1
• InChI: InChI=1S/C27H31N5O2S/c1-18-6-7-24-20(13-18)14-21(26(29-24)31(3)16-22-8-10-28-30-22)15-32(17-23-5-4-11-34-23)27(33)25-19(2)9-12-35-25/h6-10,12-14,23H,4-5,11,15-17H2,1-3H3,(H,28,30)
• InChIKey: ZNDLEXIKVXGYQK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?

The IUPAC name of 3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide (CID 45215274) is 3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide.

What is the SMILES notation for 3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?

The canonical SMILES for 3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide is Cc1ccc2nc(N(C)Cc3ccn[nH]3)c(CN(CC3CCCO3)C(=O)c3sccc3C)cc2c1.

What is the InChIKey of 3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?

The InChIKey is ZNDLEXIKVXGYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-18-6-7-24-20(13-18)14-21(26(29-24)31(3)16-22-8-10-28-30-22)15-32(17-23-5-4-11-34-23)27(33)25-19(2)9-12-35-25/h6-10,12-14,23H,4-5,11,15-17H2,1-3H3,(H,28,30).

What are the key properties of 3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?

3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 45215274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).