5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

C84H112ClN15O16 — CID 158428060

About 5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 158428060) has the molecular formula C84H112ClN15O16 and a molecular weight of 1623.36 g/mol. Its IUPAC name is 5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: 5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 158428060
• Molecular Formula: C84H112ClN15O16
• Molecular Weight: 1623.36 g/mol
• Exact Mass: 1621.81
• IUPAC Name: 5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
• SMILES: CC(C)C1c2nc[nH]c2CCN1C(=O)OCC1CCOC1.CC(C)C1c2nc[nH]c2CCN1C(=O)OCCOc1ccc(Cl)cc1.CC(C)C1c2nc[nH]c2CCN1C(=O)OCCOc1ccccc1.CC(C)[C@H]1c2nc[nH]c2CCN1C(=O)O[C@H]1CCOC1.COC(=O)[C@@H]1Cc2[nH]cnc2[C@H](C(C)C)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H23N3O4.C18H22ClN3O3.C18H23N3O3.C15H23N3O3.C14H21N3O3/c1-12(2)17-16-14(20-11-21-16)9-15(18(23)25-3)22(17)19(24)26-10-13-7-5-4-6-8-13;1-12(2)17-16-15(20-11-21-16)7-8-22(17)18(23)25-10-9-24-14-5-3-13(19)4-6-14;1-13(2)17-16-15(19-12-20-16)8-9-21(17)18(22)24-11-10-23-14-6-4-3-5-7-14;1-10(2)14-13-12(16-9-17-13)3-5-18(14)15(19)21-8-11-4-6-20-7-11;1-9(2)13-12-11(15-8-16-12)3-5-17(13)14(18)20-10-4-6-19-7-10/h4-8,11-12,15,17H,9-10H2,1-3H3,(H,20,21);3-6,11-12,17H,7-10H2,1-2H3,(H,20,21);3-7,12-13,17H,8-11H2,1-2H3,(H,19,20);9-11,14H,3-8H2,1-2H3,(H,16,17);8-10,13H,3-7H2,1-2H3,(H,15,16)/t15-,17-;;;;10-,13-/m0...0/s1
• InChIKey: HBHOBGAYBWPVIM-GLLGFQKXSA-N
• XLogP: 13.89
• TPSA: 354.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.36
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of 5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (CID 158428060) is 5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for 5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for 5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is CC(C)C1c2nc[nH]c2CCN1C(=O)OCC1CCOC1.CC(C)C1c2nc[nH]c2CCN1C(=O)OCCOc1ccc(Cl)cc1.CC(C)C1c2nc[nH]c2CCN1C(=O)OCCOc1ccccc1.CC(C)[C@H]1c2nc[nH]c2CCN1C(=O)O[C@H]1CCOC1.COC(=O)[C@@H]1Cc2[nH]cnc2[C@H](C(C)C)N1C(=O)OCc1ccccc1.

What is the InChIKey of 5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?

The InChIKey is HBHOBGAYBWPVIM-GLLGFQKXSA-N. The full InChI is InChI=1S/C19H23N3O4.C18H22ClN3O3.C18H23N3O3.C15H23N3O3.C14H21N3O3/c1-12(2)17-16-14(20-11-21-16)9-15(18(23)25-3)22(17)19(24)26-10-13-7-5-4-6-8-13;1-12(2)17-16-15(20-11-21-16)7-8-22(17)18(23)25-10-9-24-14-5-3-13(19)4-6-14;1-13(2)17-16-15(19-12-20-16)8-9-21(17)18(22)24-11-10-23-14-6-4-3-5-7-14;1-10(2)14-13-12(16-9-17-13)3-5-18(14)15(19)21-8-11-4-6-20-7-11;1-9(2)13-12-11(15-8-16-12)3-5-17(13)14(18)20-10-4-6-19-7-10/h4-8,11-12,15,17H,9-10H2,1-3H3,(H,20,21);3-6,11-12,17H,7-10H2,1-2H3,(H,20,21);3-7,12-13,17H,8-11H2,1-2H3,(H,19,20);9-11,14H,3-8H2,1-2H3,(H,16,17);8-10,13H,3-7H2,1-2H3,(H,15,16)/t15-,17-;;;;10-,13-/m0...0/s1.

What are the key properties of 5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?

5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 1623.36 g/mol, XLogP of 13.89, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 158428060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).