2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one

C32H29N5O2 — CID 146380960

IUPAC2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1ccccc1O
InChIInChI=1S/C32H29N5O2/c38-29-8-4-1-5-25(29)30(31-34-27-6-2-3-7-28(27)35-31)37-20-23-10-9-22(19-26(23)32(37)39)21-11-13-24(14-12-21)36-17-15-33-16-18-36/h1-14,19,30,33,38H,15-18,20H2,(H,34,35)
InChIKeyTWENKGRYDCSNNI-UHFFFAOYSA-N
MW515.62 g/mol
LogP5.09
Rot. Bonds5

About 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one

2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one (PubChem CID 146380960) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one
PubChem CID146380960
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1ccccc1O
InChIInChI=1S/C32H29N5O2/c38-29-8-4-1-5-25(29)30(31-34-27-6-2-3-7-28(27)35-31)37-20-23-10-9-22(19-26(23)32(37)39)21-11-13-24(14-12-21)36-17-15-33-16-18-36/h1-14,19,30,33,38H,15-18,20H2,(H,34,35)
InChIKeyTWENKGRYDCSNNI-UHFFFAOYSA-N
XLogP5.09
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one?
The IUPAC name of 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one (CID 146380960) is 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one is O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1ccccc1O.
What is the InChIKey of 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one?
The InChIKey is TWENKGRYDCSNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c38-29-8-4-1-5-25(29)30(31-34-27-6-2-3-7-28(27)35-31)37-20-23-10-9-22(19-26(23)32(37)39)21-11-13-24(14-12-21)36-17-15-33-16-18-36/h1-14,19,30,33,38H,15-18,20H2,(H,34,35).
What are the key properties of 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one?
2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one has a molecular weight of 515.62 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 146380960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).