tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate

C40H57ClN4O6 — CID 70162310

IUPACtert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCCOc2cccc3c2nc(COc2ccc(Cl)cc2)n3CCC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C40H57ClN4O6/c1-39(2,3)50-37(46)43-22-8-12-29(26-43)14-10-24-45-33-16-7-17-34(36(33)42-35(45)28-49-32-20-18-31(41)19-21-32)48-25-11-15-30-13-9-23-44(27-30)38(47)51-40(4,5)6/h7,16-21,29-30H,8-15,22-28H2,1-6H3/t29-,30?/m1/s1
InChIKeyGMZQTYFWYWCAPH-IDCGIGBZSA-N
MW725.37 g/mol
LogP9.50
Rot. Bonds12

About tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 70162310) has the molecular formula C40H57ClN4O6 and a molecular weight of 725.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
PubChem CID70162310
Molecular FormulaC40H57ClN4O6
Molecular Weight725.37 g/mol
Exact Mass724.40
IUPAC Nametert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCCOc2cccc3c2nc(COc2ccc(Cl)cc2)n3CCC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C40H57ClN4O6/c1-39(2,3)50-37(46)43-22-8-12-29(26-43)14-10-24-45-33-16-7-17-34(36(33)42-35(45)28-49-32-20-18-31(41)19-21-32)48-25-11-15-30-13-9-23-44(27-30)38(47)51-40(4,5)6/h7,16-21,29-30H,8-15,22-28H2,1-6H3/t29-,30?/m1/s1
InChIKeyGMZQTYFWYWCAPH-IDCGIGBZSA-N
XLogP9.50
TPSA95.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.37
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-[2-[(4-chlorophenoxy)methyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188665
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate
CID 10700082
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188541
tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188643
tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188546
2-[(4-chlorophenoxy)methyl]-4-[3-(1-methylpiperidin-4-yl)propoxy]-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
CID 20669085
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 10624700
tert-butyl 4-[4-[2-[(4-chlorophenoxy)methyl]-4,5-dimethylbenzimidazol-1-yl]butyl]piperidine-1-carboxylate
CID 21188499
tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188786
2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)
CID 10842777
2-[(4-chlorophenoxy)methyl]-4-(2-piperidin-1-ium-3-ylethoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)
CID 10795081
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188548

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate (CID 70162310) is tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCCOc2cccc3c2nc(COc2ccc(Cl)cc2)n3CCC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is GMZQTYFWYWCAPH-IDCGIGBZSA-N. The full InChI is InChI=1S/C40H57ClN4O6/c1-39(2,3)50-37(46)43-22-8-12-29(26-43)14-10-24-45-33-16-7-17-34(36(33)42-35(45)28-49-32-20-18-31(41)19-21-32)48-25-11-15-30-13-9-23-44(27-30)38(47)51-40(4,5)6/h7,16-21,29-30H,8-15,22-28H2,1-6H3/t29-,30?/m1/s1.
What are the key properties of tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 725.37 g/mol, XLogP of 9.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 70162310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).