acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate

C31H34N6O2 — CID 143848575

IUPACacetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate
SMILESC#C.CCCNCc1ncc(-c2ccc(-c3ccc(-c4nc(C5=CCCN5)[nH]c4C(=O)OCC)cc3)cc2)[nH]1
InChIInChI=1S/C29H32N6O2.C2H2/c1-3-15-30-18-25-32-17-24(33-25)21-11-7-19(8-12-21)20-9-13-22(14-10-20)26-27(29(36)37-4-2)35-28(34-26)23-6-5-16-31-23;1-2/h6-14,17,30-31H,3-5,15-16,18H2,1-2H3,(H,32,33)(H,34,35);1-2H
InChIKeyWTRSTISQXWGGKC-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.39
Rot. Bonds10

About acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate

acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate (PubChem CID 143848575) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameacetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate
PubChem CID143848575
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Nameacetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate
SMILESC#C.CCCNCc1ncc(-c2ccc(-c3ccc(-c4nc(C5=CCCN5)[nH]c4C(=O)OCC)cc3)cc2)[nH]1
InChIInChI=1S/C29H32N6O2.C2H2/c1-3-15-30-18-25-32-17-24(33-25)21-11-7-19(8-12-21)20-9-13-22(14-10-20)26-27(29(36)37-4-2)35-28(34-26)23-6-5-16-31-23;1-2/h6-14,17,30-31H,3-5,15-16,18H2,1-2H3,(H,32,33)(H,34,35);1-2H
InChIKeyWTRSTISQXWGGKC-UHFFFAOYSA-N
XLogP5.39
TPSA107.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate (CID 143848575) is acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate is C#C.CCCNCc1ncc(-c2ccc(-c3ccc(-c4nc(C5=CCCN5)[nH]c4C(=O)OCC)cc3)cc2)[nH]1.
What is the InChIKey of acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate?
The InChIKey is WTRSTISQXWGGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2.C2H2/c1-3-15-30-18-25-32-17-24(33-25)21-11-7-19(8-12-21)20-9-13-22(14-10-20)26-27(29(36)37-4-2)35-28(34-26)23-6-5-16-31-23;1-2/h6-14,17,30-31H,3-5,15-16,18H2,1-2H3,(H,32,33)(H,34,35);1-2H.
What are the key properties of acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate?
acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 5.39, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 143848575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).