but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate

C27H22N4O4 — CID 11605131

IUPACbut-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCC#CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C27H22N4O4/c1-2-3-15-35-26(33)30-25-28-22-14-13-19(16-23(22)29-25)27(34)21-12-8-7-11-20(21)24(32)31(27)17-18-9-5-4-6-10-18/h4-14,16,34H,15,17H2,1H3,(H2,28,29,30,33)
InChIKeyJYCAOSMEIXIUTK-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.98
Rot. Bonds5

About but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate

but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 11605131) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namebut-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID11605131
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Namebut-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCC#CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C27H22N4O4/c1-2-3-15-35-26(33)30-25-28-22-14-13-19(16-23(22)29-25)27(34)21-12-8-7-11-20(21)24(32)31(27)17-18-9-5-4-6-10-18/h4-14,16,34H,15,17H2,1H3,(H2,28,29,30,33)
InChIKeyJYCAOSMEIXIUTK-UHFFFAOYSA-N
XLogP3.98
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 11605131) is but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is CC#CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is JYCAOSMEIXIUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-2-3-15-35-26(33)30-25-28-22-14-13-19(16-23(22)29-25)27(34)21-12-8-7-11-20(21)24(32)31(27)17-18-9-5-4-6-10-18/h4-14,16,34H,15,17H2,1H3,(H2,28,29,30,33).
What are the key properties of but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 466.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11605131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).