tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one

C43H46N6O6 — CID 175876753

IUPACtert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one
SMILESCC(C)(C)OC(=O)n1c(=O)n(Cc2ccc(CN3CCCC3=O)cc2)c2ccccc21.O=C1CCCN1Cc1ccc(Cn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C24H27N3O4.C19H19N3O2/c1-24(2,3)31-23(30)27-20-8-5-4-7-19(20)26(22(27)29)16-18-12-10-17(11-13-18)15-25-14-6-9-21(25)28;23-18-6-3-11-21(18)12-14-7-9-15(10-8-14)13-22-17-5-2-1-4-16(17)20-19(22)24/h4-5,7-8,10-13H,6,9,14-16H2,1-3H3;1-2,4-5,7-10H,3,6,11-13H2,(H,20,24)
InChIKeyDQBWEYKKJDNGPR-UHFFFAOYSA-N
MW742.88 g/mol
LogP6.26
Rot. Bonds8

About tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one

tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one (PubChem CID 175876753) has the molecular formula C43H46N6O6 and a molecular weight of 742.88 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one
PubChem CID175876753
Molecular FormulaC43H46N6O6
Molecular Weight742.88 g/mol
Exact Mass742.35
IUPAC Nametert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one
SMILESCC(C)(C)OC(=O)n1c(=O)n(Cc2ccc(CN3CCCC3=O)cc2)c2ccccc21.O=C1CCCN1Cc1ccc(Cn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C24H27N3O4.C19H19N3O2/c1-24(2,3)31-23(30)27-20-8-5-4-7-19(20)26(22(27)29)16-18-12-10-17(11-13-18)15-25-14-6-9-21(25)28;23-18-6-3-11-21(18)12-14-7-9-15(10-8-14)13-22-17-5-2-1-4-16(17)20-19(22)24/h4-5,7-8,10-13H,6,9,14-16H2,1-3H3;1-2,4-5,7-10H,3,6,11-13H2,(H,20,24)
InChIKeyDQBWEYKKJDNGPR-UHFFFAOYSA-N
XLogP6.26
TPSA131.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one?
The IUPAC name of tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one (CID 175876753) is tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one?
The canonical SMILES for tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one is CC(C)(C)OC(=O)n1c(=O)n(Cc2ccc(CN3CCCC3=O)cc2)c2ccccc21.O=C1CCCN1Cc1ccc(Cn2c(=O)[nH]c3ccccc32)cc1.
What is the InChIKey of tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one?
The InChIKey is DQBWEYKKJDNGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4.C19H19N3O2/c1-24(2,3)31-23(30)27-20-8-5-4-7-19(20)26(22(27)29)16-18-12-10-17(11-13-18)15-25-14-6-9-21(25)28;23-18-6-3-11-21(18)12-14-7-9-15(10-8-14)13-22-17-5-2-1-4-16(17)20-19(22)24/h4-5,7-8,10-13H,6,9,14-16H2,1-3H3;1-2,4-5,7-10H,3,6,11-13H2,(H,20,24).
What are the key properties of tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one?
tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one has a molecular weight of 742.88 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 175876753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).