[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide

C50H43N9O8 — CID 69301054

IUPAC[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide
SMILESNC(=O)N1CCOC(c2nc3ccc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)cc3[nH]2)C1.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C27H25N5O4.C23H18N4O4/c28-26(34)31-12-13-36-23(16-31)24-29-21-11-10-18(14-22(21)30-24)27(35)20-9-5-4-8-19(20)25(33)32(27)15-17-6-2-1-3-7-17;28-20-16-8-4-5-9-17(16)23(31,27(20)13-14-6-2-1-3-7-14)15-10-11-18-19(12-15)25-21(24-18)26-22(29)30/h1-11,14,23,35H,12-13,15-16H2,(H2,28,34)(H,29,30);1-12,31H,13H2,(H,29,30)(H2,24,25,26)
InChIKeyTZTVNEXZTFBCFW-UHFFFAOYSA-N
MW897.95 g/mol
LogP6.37
Rot. Bonds8

About [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide

[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide (PubChem CID 69301054) has the molecular formula C50H43N9O8 and a molecular weight of 897.95 g/mol. Its IUPAC name is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide
PubChem CID69301054
Molecular FormulaC50H43N9O8
Molecular Weight897.95 g/mol
Exact Mass897.32
IUPAC Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide
SMILESNC(=O)N1CCOC(c2nc3ccc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)cc3[nH]2)C1.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C27H25N5O4.C23H18N4O4/c28-26(34)31-12-13-36-23(16-31)24-29-21-11-10-18(14-22(21)30-24)27(35)20-9-5-4-8-19(20)25(33)32(27)15-17-6-2-1-3-7-17;28-20-16-8-4-5-9-17(16)23(31,27(20)13-14-6-2-1-3-7-14)15-10-11-18-19(12-15)25-21(24-18)26-22(29)30/h1-11,14,23,35H,12-13,15-16H2,(H2,28,34)(H,29,30);1-12,31H,13H2,(H,29,30)(H2,24,25,26)
InChIKeyTZTVNEXZTFBCFW-UHFFFAOYSA-N
XLogP6.37
TPSA243.33 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.95
LogP ≤ 56.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide with MolForge

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Related Compounds

methyl N-[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11496190
but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11496667
methyl N-[6-(2-cyclohexyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 11502662
3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea
CID 11503109
Mek-IN-1
CID 11510198
methyl N-[6-[2-(3,5-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11510521
methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11511144
methyl N-[6-[2-(3-benzylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11511733
benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11519203
methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11525032
methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11532304
benzyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 11533491

Frequently Asked Questions

What is the IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide?
The IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide (CID 69301054) is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide?
The canonical SMILES for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide is NC(=O)N1CCOC(c2nc3ccc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)cc3[nH]2)C1.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide?
The InChIKey is TZTVNEXZTFBCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4.C23H18N4O4/c28-26(34)31-12-13-36-23(16-31)24-29-21-11-10-18(14-22(21)30-24)27(35)20-9-5-4-8-19(20)25(33)32(27)15-17-6-2-1-3-7-17;28-20-16-8-4-5-9-17(16)23(31,27(20)13-14-6-2-1-3-7-14)15-10-11-18-19(12-15)25-21(24-18)26-22(29)30/h1-11,14,23,35H,12-13,15-16H2,(H2,28,34)(H,29,30);1-12,31H,13H2,(H,29,30)(H2,24,25,26).
What are the key properties of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide?
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide has a molecular weight of 897.95 g/mol, XLogP of 6.37, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 69301054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).