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

C39H35N5O3 — CID 127031995

IUPACethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cn2c1c(-c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)nc1ccccc12
InChIInChI=1S/C39H35N5O3/c1-2-47-38(45)35-30(27-10-4-3-5-11-27)25-43-33-14-8-6-12-31(33)40-36(37(35)43)28-18-16-26(17-19-28)24-42-22-20-29(21-23-42)44-34-15-9-7-13-32(34)41-39(44)46/h3-19,25,29H,2,20-24H2,1H3,(H,41,46)
InChIKeyXBHGFRWXQDEDAF-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]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate

ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate (PubChem CID 127031995) 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]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
PubChem CID127031995
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]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cn2c1c(-c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)nc1ccccc12
InChIInChI=1S/C39H35N5O3/c1-2-47-38(45)35-30(27-10-4-3-5-11-27)25-43-33-14-8-6-12-31(33)40-36(37(35)43)28-18-16-26(17-19-28)24-42-22-20-29(21-23-42)44-34-15-9-7-13-32(34)41-39(44)46/h3-19,25,29H,2,20-24H2,1H3,(H,41,46)
InChIKeyXBHGFRWXQDEDAF-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]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 46209516
Ethyl 2-[({7'-fluoro-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-A]quinoxalin]-1-YL}carbonyl)amino]benzoate
CID 46357498
Ethyl 3-[({7'-fluoro-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-A]quinoxalin]-1-YL}carbonyl)amino]benzoate
CID 46357502
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
ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
CID 127032291
ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 127033249
ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 127033250
ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
CID 127033258
ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
CID 127033534
Methyl 2-[({7'-fluoro-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-A]quinoxalin]-1-YL}carbonyl)amino]benzoate
CID 22580697
Ethyl 2-[({5'H-spiro[piperidine-4,4'-pyrrolo[1,2-A]quinoxalin]-1-YL}carbonyl)amino]benzoate
CID 46357447
Ethyl 3-[({5'H-spiro[piperidine-4,4'-pyrrolo[1,2-A]quinoxalin]-1-YL}carbonyl)amino]benzoate
CID 46357450

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate (CID 127031995) is ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)cn2c1c(-c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)nc1ccccc12.
What is the InChIKey of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
The InChIKey is XBHGFRWXQDEDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N5O3/c1-2-47-38(45)35-30(27-10-4-3-5-11-27)25-43-33-14-8-6-12-31(33)40-36(37(35)43)28-18-16-26(17-19-28)24-42-22-20-29(21-23-42)44-34-15-9-7-13-32(34)41-39(44)46/h3-19,25,29H,2,20-24H2,1H3,(H,41,46).
What are the key properties of ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrrolo[1,2-a]quinoxaline-3-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]-2-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 127031995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).