N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C31H43N3O7S — CID 176960884

About N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide

N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176960884) has the molecular formula C31H43N3O7S and a molecular weight of 601.77 g/mol. Its IUPAC name is N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
• PubChem CID: 176960884
• Molecular Formula: C31H43N3O7S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.28
• IUPAC Name: N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
• SMILES: COCCOCCOCCOCCOCCS(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1
• InChI: InChI=1S/C31H43N3O7S/c1-37-14-15-38-16-17-39-18-19-40-20-21-41-22-23-42(36)34-12-10-27(11-13-34)26-6-8-30(9-7-26)32-31(35)33-24-28-4-2-3-5-29(28)25-33/h2-10H,11-25H2,1H3,(H,32,35)
• InChIKey: HNMMSADJEPARAI-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?

The IUPAC name of N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 176960884) is N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

What is the SMILES notation for N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?

The canonical SMILES for N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide is COCCOCCOCCOCCOCCS(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1.

What is the InChIKey of N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?

The InChIKey is HNMMSADJEPARAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O7S/c1-37-14-15-38-16-17-39-18-19-40-20-21-41-22-23-42(36)34-12-10-27(11-13-34)26-6-8-30(9-7-26)32-31(35)33-24-28-4-2-3-5-29(28)25-33/h2-10H,11-25H2,1H3,(H,32,35).

What are the key properties of N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?

N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 601.77 g/mol, XLogP of 3.70, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176960884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).