1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate

C26H32N4O4 — CID 69229396

IUPAC1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate
SMILESCCN(Cc1nc2cc(C(=O)OC)ccc2n1C(=O)OC(C)(C)C)C1CCCc2cccnc21
InChIInChI=1S/C26H32N4O4/c1-6-29(21-11-7-9-17-10-8-14-27-23(17)21)16-22-28-19-15-18(24(31)33-5)12-13-20(19)30(22)25(32)34-26(2,3)4/h8,10,12-15,21H,6-7,9,11,16H2,1-5H3
InChIKeyPTEPIVCHELKEDM-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.90
Rot. Bonds5

About 1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate (PubChem CID 69229396) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate
PubChem CID69229396
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate
SMILESCCN(Cc1nc2cc(C(=O)OC)ccc2n1C(=O)OC(C)(C)C)C1CCCc2cccnc21
InChIInChI=1S/C26H32N4O4/c1-6-29(21-11-7-9-17-10-8-14-27-23(17)21)16-22-28-19-15-18(24(31)33-5)12-13-20(19)30(22)25(32)34-26(2,3)4/h8,10,12-15,21H,6-7,9,11,16H2,1-5H3
InChIKeyPTEPIVCHELKEDM-UHFFFAOYSA-N
XLogP4.90
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate (CID 69229396) is 1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate is CCN(Cc1nc2cc(C(=O)OC)ccc2n1C(=O)OC(C)(C)C)C1CCCc2cccnc21.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate?
The InChIKey is PTEPIVCHELKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-6-29(21-11-7-9-17-10-8-14-27-23(17)21)16-22-28-19-15-18(24(31)33-5)12-13-20(19)30(22)25(32)34-26(2,3)4/h8,10,12-15,21H,6-7,9,11,16H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate has a molecular weight of 464.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1,5-dicarboxylate is sourced from PubChem (CID 69229396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).