N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C27H31N5O3S — CID 121251908

About N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121251908) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 121251908
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(N3CCc4ccccc4C3)n2)C(C)(C)C1
• InChI: InChI=1S/C27H31N5O3S/c1-19-16-27(2,3)32(17-19)25-22(10-7-14-28-25)26(33)30-36(34,35)24-12-6-11-23(29-24)31-15-13-20-8-4-5-9-21(20)18-31/h4-12,14,19H,13,15-18H2,1-3H3,(H,30,33)
• InChIKey: KLLURNOEYDQUPQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121251908) is N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(N3CCc4ccccc4C3)n2)C(C)(C)C1.

What is the InChIKey of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The InChIKey is KLLURNOEYDQUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-19-16-27(2,3)32(17-19)25-22(10-7-14-28-25)26(33)30-36(34,35)24-12-6-11-23(29-24)31-15-13-20-8-4-5-9-21(20)18-31/h4-12,14,19H,13,15-18H2,1-3H3,(H,30,33).

What are the key properties of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121251908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).