ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate

C39H35N5O3 — CID 127031186

IUPACethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc3ccccc3n2c1-c1ccccc1
InChIInChI=1S/C39H35N5O3/c1-2-47-38(45)30-24-35-36(40-31-12-6-9-15-34(31)44(35)37(30)28-10-4-3-5-11-28)27-18-16-26(17-19-27)25-42-22-20-29(21-23-42)43-33-14-8-7-13-32(33)41-39(43)46/h3-19,24,29H,2,20-23,25H2,1H3,(H,41,46)
InChIKeyHXJQVTYUJHGTEG-UHFFFAOYSA-N
MW621.74 g/mol
LogP7.48
Rot. Bonds7

About ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate

ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate (PubChem CID 127031186) has the molecular formula C39H35N5O3 and a molecular weight of 621.74 g/mol. Its IUPAC name is ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
PubChem CID127031186
Molecular FormulaC39H35N5O3
Molecular Weight621.74 g/mol
Exact Mass621.27
IUPAC Nameethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc3ccccc3n2c1-c1ccccc1
InChIInChI=1S/C39H35N5O3/c1-2-47-38(45)30-24-35-36(40-31-12-6-9-15-34(31)44(35)37(30)28-10-4-3-5-11-28)27-18-16-26(17-19-27)25-42-22-20-29(21-23-42)43-33-14-8-7-13-32(33)41-39(43)46/h3-19,24,29H,2,20-23,25H2,1H3,(H,41,46)
InChIKeyHXJQVTYUJHGTEG-UHFFFAOYSA-N
XLogP7.48
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[[4-[7-(1-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21103118
3-[1-[[4-(3-oxo-6-phenyl-2H-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58853495
3-[1-[[4-(6-oxo-2-phenyl-1H-pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10152003
3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11273535
1-[3-amino-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2-pyridinyl]-3-methylurea
CID 142961669
3-[1-[[4-[5-(hydroxymethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10174542
3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11227585
3-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 141215819
2-(methylamino)-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile
CID 11237628
N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
CID 58864932
1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 25069992
2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile
CID 11422142

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate (CID 127031186) is ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate is CCOC(=O)c1cc2c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc3ccccc3n2c1-c1ccccc1.
What is the InChIKey of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate?
The InChIKey is HXJQVTYUJHGTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N5O3/c1-2-47-38(45)30-24-35-36(40-31-12-6-9-15-34(31)44(35)37(30)28-10-4-3-5-11-28)27-18-16-26(17-19-27)25-42-22-20-29(21-23-42)43-33-14-8-7-13-32(33)41-39(43)46/h3-19,24,29H,2,20-23,25H2,1H3,(H,41,46).
What are the key properties of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate?
ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate has a molecular weight of 621.74 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 127031186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).