tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid

C66H66N4O10 — CID 159948526

About tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid

tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid (PubChem CID 159948526) has the molecular formula C66H66N4O10 and a molecular weight of 1075.27 g/mol. Its IUPAC name is tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid
• PubChem CID: 159948526
• Molecular Formula: C66H66N4O10
• Molecular Weight: 1075.27 g/mol
• Exact Mass: 1074.48
• IUPAC Name: tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid
• SMILES: CCc1c(-c2ccc3c(c2)CC2=C3CCN(C(=O)OC(C)(C)C)C2)nc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1OCc1ccccc1.CCc1c(-c2ccc3c(c2)CC2=C3CCNC2)[nH]c(=O)c(C(=O)O)c1O
• InChI: InChI=1S/C46H46N2O6.C20H20N2O4/c1-5-37-41(34-21-22-38-35(25-34)26-36-27-48(24-23-39(36)38)45(50)54-46(2,3)4)47-43(52-29-32-17-11-7-12-18-32)40(42(37)51-28-31-15-9-6-10-16-31)44(49)53-30-33-19-13-8-14-20-33;1-2-13-17(22-19(24)16(18(13)23)20(25)26)10-3-4-14-11(7-10)8-12-9-21-6-5-15(12)14/h6-22,25H,5,23-24,26-30H2,1-4H3;3-4,7,21H,2,5-6,8-9H2,1H3,(H,25,26)(H2,22,23,24)
• InChIKey: OBUNQFQHRTYECZ-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 189.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.27
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid (CID 159948526) is tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(c2)CC2=C3CCN(C(=O)OC(C)(C)C)C2)nc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1OCc1ccccc1.CCc1c(-c2ccc3c(c2)CC2=C3CCNC2)[nH]c(=O)c(C(=O)O)c1O.

What is the InChIKey of tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid?

The InChIKey is OBUNQFQHRTYECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2O6.C20H20N2O4/c1-5-37-41(34-21-22-38-35(25-34)26-36-27-48(24-23-39(36)38)45(50)54-46(2,3)4)47-43(52-29-32-17-11-7-12-18-32)40(42(37)51-28-31-15-9-6-10-16-31)44(49)53-30-33-19-13-8-14-20-33;1-2-13-17(22-19(24)16(18(13)23)20(25)26)10-3-4-14-11(7-10)8-12-9-21-6-5-15(12)14/h6-22,25H,5,23-24,26-30H2,1-4H3;3-4,7,21H,2,5-6,8-9H2,1H3,(H,25,26)(H2,22,23,24).

What are the key properties of tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid?

tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid has a molecular weight of 1075.27 g/mol, XLogP of 12.09, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carboxylate;5-ethyl-4-hydroxy-2-oxo-6-(2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-7-yl)-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 159948526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).