N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium

C41H33N6O7+ — CID 153356234

IUPACN-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium
SMILESO=C(Nc1ccccc1)C1CC([N+]#Cc2ccc3c(C(=O)N4CCC[C@H]4c4ccccc4)noc3c2)CN1C(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C41H32N6O7/c48-39(43-28-10-5-2-6-11-28)33-20-29(23-47(33)40(49)31-21-35(53-44-31)27-14-16-34-37(19-27)52-24-51-34)42-22-25-13-15-30-36(18-25)54-45-38(30)41(50)46-17-7-12-32(46)26-8-3-1-4-9-26/h1-6,8-11,13-16,18-19,21,29,32-33H,7,12,17,20,23-24H2/p+1/t29?,32-,33?/m0/s1
InChIKeyFGFWJIQKJVEOLN-DCJVNUMCSA-O
MW721.75 g/mol
LogP6.79
Rot. Bonds6

About N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium

N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium (PubChem CID 153356234) has the molecular formula C41H33N6O7+ and a molecular weight of 721.75 g/mol. Its IUPAC name is N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium.

Molecular Properties

Compound NameN-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium
PubChem CID153356234
Molecular FormulaC41H33N6O7+
Molecular Weight721.75 g/mol
Exact Mass721.24
IUPAC NameN-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium
SMILESO=C(Nc1ccccc1)C1CC([N+]#Cc2ccc3c(C(=O)N4CCC[C@H]4c4ccccc4)noc3c2)CN1C(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C41H32N6O7/c48-39(43-28-10-5-2-6-11-28)33-20-29(23-47(33)40(49)31-21-35(53-44-31)27-14-16-34-37(19-27)52-24-51-34)42-22-25-13-15-30-36(18-25)54-45-38(30)41(50)46-17-7-12-32(46)26-8-3-1-4-9-26/h1-6,8-11,13-16,18-19,21,29,32-33H,7,12,17,20,23-24H2/p+1/t29?,32-,33?/m0/s1
InChIKeyFGFWJIQKJVEOLN-DCJVNUMCSA-O
XLogP6.79
TPSA144.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.75
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium?
The IUPAC name of N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium (CID 153356234) is N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium.
What is the SMILES notation for N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium?
The canonical SMILES for N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium is O=C(Nc1ccccc1)C1CC([N+]#Cc2ccc3c(C(=O)N4CCC[C@H]4c4ccccc4)noc3c2)CN1C(=O)c1cc(-c2ccc3c(c2)OCO3)on1.
What is the InChIKey of N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium?
The InChIKey is FGFWJIQKJVEOLN-DCJVNUMCSA-O. The full InChI is InChI=1S/C41H32N6O7/c48-39(43-28-10-5-2-6-11-28)33-20-29(23-47(33)40(49)31-21-35(53-44-31)27-14-16-34-37(19-27)52-24-51-34)42-22-25-13-15-30-36(18-25)54-45-38(30)41(50)46-17-7-12-32(46)26-8-3-1-4-9-26/h1-6,8-11,13-16,18-19,21,29,32-33H,7,12,17,20,23-24H2/p+1/t29?,32-,33?/m0/s1.
What are the key properties of N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium?
N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium has a molecular weight of 721.75 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]-5-(phenylcarbamoyl)pyrrolidin-3-yl]-3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-benzoxazole-6-carbonitrilium is sourced from PubChem (CID 153356234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).