2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide

C43H41N5O5 — CID 135350003

IUPAC2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide
SMILESO=C(NCCCC(c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2[nH]1)N1CCCCC1)c1ccccc1O
InChIInChI=1S/C43H41N5O5/c49-39-21-8-6-18-34(39)41(50)44-24-12-20-38(47-25-9-2-10-26-47)40-45-36-23-22-29(27-37(36)46-40)43(52)35-19-7-5-17-33(35)42(51)48(43)30-13-11-16-32(28-30)53-31-14-3-1-4-15-31/h1,3-8,11,13-19,21-23,27-28,38,49,52H,2,9-10,12,20,24-26H2,(H,44,50)(H,45,46)
InChIKeyNGPPTYBPBPMFFS-UHFFFAOYSA-N
MW707.83 g/mol
LogP7.65
Rot. Bonds11

About 2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide

2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide (PubChem CID 135350003) has the molecular formula C43H41N5O5 and a molecular weight of 707.83 g/mol. Its IUPAC name is 2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide
PubChem CID135350003
Molecular FormulaC43H41N5O5
Molecular Weight707.83 g/mol
Exact Mass707.31
IUPAC Name2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide
SMILESO=C(NCCCC(c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2[nH]1)N1CCCCC1)c1ccccc1O
InChIInChI=1S/C43H41N5O5/c49-39-21-8-6-18-34(39)41(50)44-24-12-20-38(47-25-9-2-10-26-47)40-45-36-23-22-29(27-37(36)46-40)43(52)35-19-7-5-17-33(35)42(51)48(43)30-13-11-16-32(28-30)53-31-14-3-1-4-15-31/h1,3-8,11,13-19,21-23,27-28,38,49,52H,2,9-10,12,20,24-26H2,(H,44,50)(H,45,46)
InChIKeyNGPPTYBPBPMFFS-UHFFFAOYSA-N
XLogP7.65
TPSA131.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide?
The IUPAC name of 2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide (CID 135350003) is 2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide?
The canonical SMILES for 2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide is O=C(NCCCC(c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2[nH]1)N1CCCCC1)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide?
The InChIKey is NGPPTYBPBPMFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N5O5/c49-39-21-8-6-18-34(39)41(50)44-24-12-20-38(47-25-9-2-10-26-47)40-45-36-23-22-29(27-37(36)46-40)43(52)35-19-7-5-17-33(35)42(51)48(43)30-13-11-16-32(28-30)53-31-14-3-1-4-15-31/h1,3-8,11,13-19,21-23,27-28,38,49,52H,2,9-10,12,20,24-26H2,(H,44,50)(H,45,46).
What are the key properties of 2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide?
2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide has a molecular weight of 707.83 g/mol, XLogP of 7.65, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[4-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutyl]benzamide is sourced from PubChem (CID 135350003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).