ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate

C27H23N7O3 — CID 89207705

IUPACethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESC=C(NC(=O)c1cn(-c2cc(-c3ccccn3)c3nc(NC(=O)OCC)[nH]c3c2)cn1)c1ccccc1
InChIInChI=1S/C27H23N7O3/c1-3-37-27(36)33-26-31-22-14-19(13-20(24(22)32-26)21-11-7-8-12-28-21)34-15-23(29-16-34)25(35)30-17(2)18-9-5-4-6-10-18/h4-16H,2-3H2,1H3,(H,30,35)(H2,31,32,33,36)
InChIKeyMOSRJBMMBZNDPD-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.78
Rot. Bonds7

About ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 89207705) has the molecular formula C27H23N7O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID89207705
Molecular FormulaC27H23N7O3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Nameethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESC=C(NC(=O)c1cn(-c2cc(-c3ccccn3)c3nc(NC(=O)OCC)[nH]c3c2)cn1)c1ccccc1
InChIInChI=1S/C27H23N7O3/c1-3-37-27(36)33-26-31-22-14-19(13-20(24(22)32-26)21-11-7-8-12-28-21)34-15-23(29-16-34)25(35)30-17(2)18-9-5-4-6-10-18/h4-16H,2-3H2,1H3,(H,30,35)(H2,31,32,33,36)
InChIKeyMOSRJBMMBZNDPD-UHFFFAOYSA-N
XLogP4.78
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 89207705) is ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate is C=C(NC(=O)c1cn(-c2cc(-c3ccccn3)c3nc(NC(=O)OCC)[nH]c3c2)cn1)c1ccccc1.
What is the InChIKey of ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is MOSRJBMMBZNDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O3/c1-3-37-27(36)33-26-31-22-14-19(13-20(24(22)32-26)21-11-7-8-12-28-21)34-15-23(29-16-34)25(35)30-17(2)18-9-5-4-6-10-18/h4-16H,2-3H2,1H3,(H,30,35)(H2,31,32,33,36).
What are the key properties of ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 493.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 89207705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).