tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate

C39H45N7O5 — CID 161029340

About tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate

tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate (PubChem CID 161029340) has the molecular formula C39H45N7O5 and a molecular weight of 691.83 g/mol. Its IUPAC name is tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate
• PubChem CID: 161029340
• Molecular Formula: C39H45N7O5
• Molecular Weight: 691.83 g/mol
• Exact Mass: 691.35
• IUPAC Name: tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(O)CC1.Cc1cccc(-c2[nH]cnc2-c2ccc3ncc(-c4ccc(C(=O)OC5CCNCC5)nc4)cc3c2)n1
• InChI: InChI=1S/C29H26N6O2.C10H19NO3/c1-18-3-2-4-25(35-18)28-27(33-17-34-28)19-5-7-24-21(13-19)14-22(16-31-24)20-6-8-26(32-15-20)29(36)37-23-9-11-30-12-10-23;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h2-8,13-17,23,30H,9-12H2,1H3,(H,33,34);8,12H,4-7H2,1-3H3
• InChIKey: TZJXYQZXJCZANC-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 155.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate (CID 161029340) is tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCC(O)CC1.Cc1cccc(-c2[nH]cnc2-c2ccc3ncc(-c4ccc(C(=O)OC5CCNCC5)nc4)cc3c2)n1.

What is the InChIKey of tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate?

The InChIKey is TZJXYQZXJCZANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2.C10H19NO3/c1-18-3-2-4-25(35-18)28-27(33-17-34-28)19-5-7-24-21(13-19)14-22(16-31-24)20-6-8-26(32-15-20)29(36)37-23-9-11-30-12-10-23;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h2-8,13-17,23,30H,9-12H2,1H3,(H,33,34);8,12H,4-7H2,1-3H3.

What are the key properties of tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate?

tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate has a molecular weight of 691.83 g/mol, XLogP of 6.34, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 161029340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).