N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C36H40N9O3S+ — CID 90994069

About N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 90994069) has the molecular formula C36H40N9O3S+ and a molecular weight of 678.84 g/mol. Its IUPAC name is N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• PubChem CID: 90994069
• Molecular Formula: C36H40N9O3S+
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.30
• IUPAC Name: N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• SMILES: COc1cc(-c2n[nH]c3ccc(NC(=O)C4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)cc[n+]1C
• InChI: InChI=1S/C36H39N9O3S/c1-42-15-11-27(19-32(42)48-3)33-29-20-28(9-10-30(29)39-40-33)38-35(47)36(49-4)14-18-44(22-36)21-31(46)45-16-12-25(13-17-45)24-5-7-26(8-6-24)34-37-23-43(2)41-34/h5-12,15,19-20,23H,13-14,16-18,21-22H2,1-4H3,(H,38,40,47)/p+1
• InChIKey: WAHUTJLUHZVSRT-UHFFFAOYSA-O
• XLogP: 3.92
• TPSA: 125.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 90994069) is N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is COc1cc(-c2n[nH]c3ccc(NC(=O)C4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)cc[n+]1C.

What is the InChIKey of N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The InChIKey is WAHUTJLUHZVSRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H39N9O3S/c1-42-15-11-27(19-32(42)48-3)33-29-20-28(9-10-30(29)39-40-33)38-35(47)36(49-4)14-18-44(22-36)21-31(46)45-16-12-25(13-17-45)24-5-7-26(8-6-24)34-37-23-43(2)41-34/h5-12,15,19-20,23H,13-14,16-18,21-22H2,1-4H3,(H,38,40,47)/p+1.

What are the key properties of N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 678.84 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxy-1-methylpyridin-1-ium-4-yl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90994069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).