4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate

C89H112ClN11O14Si — CID 159935028

About 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate

4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate (PubChem CID 159935028) has the molecular formula C89H112ClN11O14Si and a molecular weight of 1623.48 g/mol. Its IUPAC name is 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate.

Molecular Properties

• Compound Name: 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate
• PubChem CID: 159935028
• Molecular Formula: C89H112ClN11O14Si
• Molecular Weight: 1623.48 g/mol
• Exact Mass: 1621.78
• IUPAC Name: 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate
• SMILES: COC(=O)c1cc(C)c(NC(=O)c2nc(Cl)ccc2C)c(C)c1.COC(=O)c1cc(C)c(NC(=O)c2nc(N3CCC(CC[Si](C)(C)C(C)(C)C)C3)ccc2C)c(C)c1.COC(=O)c1cc(C)c(NC(=O)c2nc(N3CCC(CO)C3)ccc2C)c(C)c1.Cc1ccc(N2CCC(CO)C2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
• InChI: InChI=1S/C29H43N3O3Si.C22H27N3O4.C21H25N3O4.C17H17ClN2O3/c1-19-10-11-24(32-14-12-22(18-32)13-15-36(8,9)29(4,5)6)30-26(19)27(33)31-25-20(2)16-23(17-21(25)3)28(34)35-7;1-13-5-6-18(25-8-7-16(11-25)12-26)23-20(13)21(27)24-19-14(2)9-17(10-15(19)3)22(28)29-4;1-12-4-5-17(24-7-6-15(10-24)11-25)22-19(12)20(26)23-18-13(2)8-16(21(27)28)9-14(18)3;1-9-5-6-13(18)19-15(9)16(21)20-14-10(2)7-12(8-11(14)3)17(22)23-4/h10-11,16-17,22H,12-15,18H2,1-9H3,(H,31,33);5-6,9-10,16,26H,7-8,11-12H2,1-4H3,(H,24,27);4-5,8-9,15,25H,6-7,10-11H2,1-3H3,(H,23,26)(H,27,28);5-8H,1-4H3,(H,20,21)
• InChIKey: OADDKNQILPAEHW-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 334.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1623.48
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate?

The IUPAC name of 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate (CID 159935028) is 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate.

What is the SMILES notation for 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate?

The canonical SMILES for 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(NC(=O)c2nc(Cl)ccc2C)c(C)c1.COC(=O)c1cc(C)c(NC(=O)c2nc(N3CCC(CC[Si](C)(C)C(C)(C)C)C3)ccc2C)c(C)c1.COC(=O)c1cc(C)c(NC(=O)c2nc(N3CCC(CO)C3)ccc2C)c(C)c1.Cc1ccc(N2CCC(CO)C2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C.

What is the InChIKey of 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate?

The InChIKey is OADDKNQILPAEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O3Si.C22H27N3O4.C21H25N3O4.C17H17ClN2O3/c1-19-10-11-24(32-14-12-22(18-32)13-15-36(8,9)29(4,5)6)30-26(19)27(33)31-25-20(2)16-23(17-21(25)3)28(34)35-7;1-13-5-6-18(25-8-7-16(11-25)12-26)23-20(13)21(27)24-19-14(2)9-17(10-15(19)3)22(28)29-4;1-12-4-5-17(24-7-6-15(10-24)11-25)22-19(12)20(26)23-18-13(2)8-16(21(27)28)9-14(18)3;1-9-5-6-13(18)19-15(9)16(21)20-14-10(2)7-12(8-11(14)3)17(22)23-4/h10-11,16-17,22H,12-15,18H2,1-9H3,(H,31,33);5-6,9-10,16,26H,7-8,11-12H2,1-4H3,(H,24,27);4-5,8-9,15,25H,6-7,10-11H2,1-3H3,(H,23,26)(H,27,28);5-8H,1-4H3,(H,20,21).

What are the key properties of 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate?

4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate has a molecular weight of 1623.48 g/mol, XLogP of 16.11, 20 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[[6-[3-[2-[tert-butyl(dimethyl)silyl]ethyl]pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate is sourced from PubChem (CID 159935028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).