[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide

C₄₄H₅₆N₈O₈S₂ — CID 158327497

About [5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide

[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide (PubChem CID 158327497) has the molecular formula C₄₄H₅₆N₈O₈S₂ and a molecular weight of 889.11 g/mol. Its IUPAC name is [5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide.

Molecular Properties

• Compound Name: [5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide
• PubChem CID: 158327497
• Molecular Formula: C₄₄H₅₆N₈O₈S₂
• Molecular Weight: 889.11 g/mol
• Exact Mass: 888.37
• IUPAC Name: [5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide
• SMILES: CN1CCC(CS(N)(=O)=O)C1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)CC2CCN(C)C2)CCC3)ccn1.COc1cc(-c2ccc3c(c2OC#N)CCC3)ccn1
• InChI: InChI=1S/C22H28N4O4S.C16H14N2O2.C6H14N2O2S/c1-26-11-9-15(13-26)14-31(28,29)25-22(27)24-21-18-5-3-4-16(18)6-7-19(21)17-8-10-23-20(12-17)30-2;1-19-15-9-12(7-8-18-15)14-6-5-11-3-2-4-13(11)16(14)20-10-17;1-8-3-2-6(4-8)5-11(7,9)10/h6-8,10,12,15H,3-5,9,11,13-14H2,1-2H3,(H2,24,25,27);5-9H,2-4H2,1H3;6H,2-5H2,1H3,(H2,7,9,10)
• InChIKey: GPOZGCMGIIOAPV-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 219.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.11
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide?

The IUPAC name of [5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide (CID 158327497) is [5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide.

What is the SMILES notation for [5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide?

The canonical SMILES for [5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide is CN1CCC(CS(N)(=O)=O)C1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)CC2CCN(C)C2)CCC3)ccn1.COc1cc(-c2ccc3c(c2OC#N)CCC3)ccn1.

What is the InChIKey of [5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide?

The InChIKey is GPOZGCMGIIOAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S.C16H14N2O2.C6H14N2O2S/c1-26-11-9-15(13-26)14-31(28,29)25-22(27)24-21-18-5-3-4-16(18)6-7-19(21)17-8-10-23-20(12-17)30-2;1-19-15-9-12(7-8-18-15)14-6-5-11-3-2-4-13(11)16(14)20-10-17;1-8-3-2-6(4-8)5-11(7,9)10/h6-8,10,12,15H,3-5,9,11,13-14H2,1-2H3,(H2,24,25,27);5-9H,2-4H2,1H3;6H,2-5H2,1H3,(H2,7,9,10).

What are the key properties of [5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide?

[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide has a molecular weight of 889.11 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide is sourced from PubChem (CID 158327497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158327497 — identifiers, structure, computed properties (public domain)

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