N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide

C26H30N4O3 — CID 110212914

IUPACN-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide
SMILESCCN1CCC2(CCC1=O)CC(NC(=O)c1ccc3c(c1)nc(C)n3C)c1ccccc1O2
InChIInChI=1S/C26H30N4O3/c1-4-30-14-13-26(12-11-24(30)31)16-21(19-7-5-6-8-23(19)33-26)28-25(32)18-9-10-22-20(15-18)27-17(2)29(22)3/h5-10,15,21H,4,11-14,16H2,1-3H3,(H,28,32)
InChIKeyAWGDJTGKRPJDBV-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.91
Rot. Bonds3

About N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide

N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide (PubChem CID 110212914) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide
PubChem CID110212914
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide
SMILESCCN1CCC2(CCC1=O)CC(NC(=O)c1ccc3c(c1)nc(C)n3C)c1ccccc1O2
InChIInChI=1S/C26H30N4O3/c1-4-30-14-13-26(12-11-24(30)31)16-21(19-7-5-6-8-23(19)33-26)28-25(32)18-9-10-22-20(15-18)27-17(2)29(22)3/h5-10,15,21H,4,11-14,16H2,1-3H3,(H,28,32)
InChIKeyAWGDJTGKRPJDBV-UHFFFAOYSA-N
XLogP3.91
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide?
The IUPAC name of N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide (CID 110212914) is N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide is CCN1CCC2(CCC1=O)CC(NC(=O)c1ccc3c(c1)nc(C)n3C)c1ccccc1O2.
What is the InChIKey of N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide?
The InChIKey is AWGDJTGKRPJDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-4-30-14-13-26(12-11-24(30)31)16-21(19-7-5-6-8-23(19)33-26)28-25(32)18-9-10-22-20(15-18)27-17(2)29(22)3/h5-10,15,21H,4,11-14,16H2,1-3H3,(H,28,32).
What are the key properties of N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide?
N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 110212914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).