6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole

C37H46N6O2 — CID 171566103

IUPAC6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole
SMILESCOCCN1CCN(c2ccc(-c3cc(-c4ccc(N5CC6(CCN(C7COC7)CC6)C5)cc4)c4ncn(C)c4c3)cc2)CC1
InChIInChI=1S/C37H46N6O2/c1-39-27-38-36-34(29-5-9-32(10-6-29)43-25-37(26-43)11-13-41(14-12-37)33-23-45-24-33)21-30(22-35(36)39)28-3-7-31(8-4-28)42-17-15-40(16-18-42)19-20-44-2/h3-10,21-22,27,33H,11-20,23-26H2,1-2H3
InChIKeyQMCBZTIVIISSTE-UHFFFAOYSA-N
MW606.82 g/mol
LogP4.98
Rot. Bonds8

About 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole

6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole (PubChem CID 171566103) has the molecular formula C37H46N6O2 and a molecular weight of 606.82 g/mol. Its IUPAC name is 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole
PubChem CID171566103
Molecular FormulaC37H46N6O2
Molecular Weight606.82 g/mol
Exact Mass606.37
IUPAC Name6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole
SMILESCOCCN1CCN(c2ccc(-c3cc(-c4ccc(N5CC6(CCN(C7COC7)CC6)C5)cc4)c4ncn(C)c4c3)cc2)CC1
InChIInChI=1S/C37H46N6O2/c1-39-27-38-36-34(29-5-9-32(10-6-29)43-25-37(26-43)11-13-41(14-12-37)33-23-45-24-33)21-30(22-35(36)39)28-3-7-31(8-4-28)42-17-15-40(16-18-42)19-20-44-2/h3-10,21-22,27,33H,11-20,23-26H2,1-2H3
InChIKeyQMCBZTIVIISSTE-UHFFFAOYSA-N
XLogP4.98
TPSA49.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.82
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole?
The IUPAC name of 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole (CID 171566103) is 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole.
What is the SMILES notation for 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole?
The canonical SMILES for 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole is COCCN1CCN(c2ccc(-c3cc(-c4ccc(N5CC6(CCN(C7COC7)CC6)C5)cc4)c4ncn(C)c4c3)cc2)CC1.
What is the InChIKey of 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole?
The InChIKey is QMCBZTIVIISSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O2/c1-39-27-38-36-34(29-5-9-32(10-6-29)43-25-37(26-43)11-13-41(14-12-37)33-23-45-24-33)21-30(22-35(36)39)28-3-7-31(8-4-28)42-17-15-40(16-18-42)19-20-44-2/h3-10,21-22,27,33H,11-20,23-26H2,1-2H3.
What are the key properties of 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole?
6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole has a molecular weight of 606.82 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole is sourced from PubChem (CID 171566103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).