(3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide

C24H31N5O4 — CID 93071525

About (3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide

(3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide (PubChem CID 93071525) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide
• PubChem CID: 93071525
• Molecular Formula: C24H31N5O4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.24
• IUPAC Name: (3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide
• SMILES: COCC(=O)N1CCc2c(c(C(=O)N3CCC[C@H](C(=O)Nc4ccccc4C)C3)nn2C)C1
• InChI: InChI=1S/C24H31N5O4/c1-16-7-4-5-9-19(16)25-23(31)17-8-6-11-29(13-17)24(32)22-18-14-28(21(30)15-33-3)12-10-20(18)27(2)26-22/h4-5,7,9,17H,6,8,10-15H2,1-3H3,(H,25,31)/t17-/m0/s1
• InChIKey: XTESPYFCUMSVFT-KRWDZBQOSA-N
• XLogP: 1.75
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide (CID 93071525) is (3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide is COCC(=O)N1CCc2c(c(C(=O)N3CCC[C@H](C(=O)Nc4ccccc4C)C3)nn2C)C1.

What is the InChIKey of (3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide?

The InChIKey is XTESPYFCUMSVFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-16-7-4-5-9-19(16)25-23(31)17-8-6-11-29(13-17)24(32)22-18-14-28(21(30)15-33-3)12-10-20(18)27(2)26-22/h4-5,7,9,17H,6,8,10-15H2,1-3H3,(H,25,31)/t17-/m0/s1.

What are the key properties of (3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide?

(3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[5-(2-methoxyacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-N-(2-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 93071525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).