methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate

C60H68N8O6 — CID 139176016

IUPACmethyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCC[C@H]1CC[C@@]2(CC1)Nc1cc(-c3nc4cc(C(=O)OC)ccc4n3CCOC)ccc1-n1cccc12.CC[C@H]1CC[C@]2(CC1)Nc1cc(-c3nc4cc(C(=O)OC)ccc4n3CCOC)ccc1-n1cccc12
InChIInChI=1S/2C30H34N4O3/c2*1-4-20-11-13-30(14-12-20)27-6-5-15-33(27)26-9-7-21(18-24(26)32-30)28-31-23-19-22(29(35)37-3)8-10-25(23)34(28)16-17-36-2/h2*5-10,15,18-20,32H,4,11-14,16-17H2,1-3H3/t20-,30+;20-,30-
InChIKeyBGDNKXQXZVWNHC-KPEHDBLZSA-N
MW997.25 g/mol
LogP12.30
Rot. Bonds12

About methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 139176016) has the molecular formula C60H68N8O6 and a molecular weight of 997.25 g/mol. Its IUPAC name is methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID139176016
Molecular FormulaC60H68N8O6
Molecular Weight997.25 g/mol
Exact Mass996.53
IUPAC Namemethyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCC[C@H]1CC[C@@]2(CC1)Nc1cc(-c3nc4cc(C(=O)OC)ccc4n3CCOC)ccc1-n1cccc12.CC[C@H]1CC[C@]2(CC1)Nc1cc(-c3nc4cc(C(=O)OC)ccc4n3CCOC)ccc1-n1cccc12
InChIInChI=1S/2C30H34N4O3/c2*1-4-20-11-13-30(14-12-20)27-6-5-15-33(27)26-9-7-21(18-24(26)32-30)28-31-23-19-22(29(35)37-3)8-10-25(23)34(28)16-17-36-2/h2*5-10,15,18-20,32H,4,11-14,16-17H2,1-3H3/t20-,30+;20-,30-
InChIKeyBGDNKXQXZVWNHC-KPEHDBLZSA-N
XLogP12.30
TPSA140.62 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.25
LogP ≤ 512.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 177149274
methyl 2-[4-methoxy-4-(4-nitrophenyl)-5H-imidazo[1,2-a]quinoxalin-7-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 139253477
methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate
CID 138457633
methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate
CID 102293325
N-(dimethylsulfamoyl)-2-(9-ethylcarbazol-3-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide
CID 155542414
methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348342
methyl 1-cyclopentyl-2-[3-(2-methoxyethyl)-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217250
[2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate
CID 90202307
(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-quinolin-7-ylmethanone
CID 118714783
methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 146609015
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
2-(9-ethylcarbazol-3-yl)-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid
CID 90202748

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 139176016) is methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate is CC[C@H]1CC[C@@]2(CC1)Nc1cc(-c3nc4cc(C(=O)OC)ccc4n3CCOC)ccc1-n1cccc12.CC[C@H]1CC[C@]2(CC1)Nc1cc(-c3nc4cc(C(=O)OC)ccc4n3CCOC)ccc1-n1cccc12.
What is the InChIKey of methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is BGDNKXQXZVWNHC-KPEHDBLZSA-N. The full InChI is InChI=1S/2C30H34N4O3/c2*1-4-20-11-13-30(14-12-20)27-6-5-15-33(27)26-9-7-21(18-24(26)32-30)28-31-23-19-22(29(35)37-3)8-10-25(23)34(28)16-17-36-2/h2*5-10,15,18-20,32H,4,11-14,16-17H2,1-3H3/t20-,30+;20-,30-.
What are the key properties of methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 997.25 g/mol, XLogP of 12.30, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 139176016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).