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

C27H24N4O2 — CID 146381021

IUPAC2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one
SMILESO=C1c2cc(C3=CCNCC3)ccc2CN1C(c1nc2ccccc2[nH]1)c1ccccc1O
InChIInChI=1S/C27H24N4O2/c32-24-8-4-1-5-20(24)25(26-29-22-6-2-3-7-23(22)30-26)31-16-19-10-9-18(15-21(19)27(31)33)17-11-13-28-14-12-17/h1-11,15,25,28,32H,12-14,16H2,(H,29,30)
InChIKeyMRVNONRSAYAGDN-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.39
Rot. Bonds4

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

2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one (PubChem CID 146381021) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one
PubChem CID146381021
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one
SMILESO=C1c2cc(C3=CCNCC3)ccc2CN1C(c1nc2ccccc2[nH]1)c1ccccc1O
InChIInChI=1S/C27H24N4O2/c32-24-8-4-1-5-20(24)25(26-29-22-6-2-3-7-23(22)30-26)31-16-19-10-9-18(15-21(19)27(31)33)17-11-13-28-14-12-17/h1-11,15,25,28,32H,12-14,16H2,(H,29,30)
InChIKeyMRVNONRSAYAGDN-UHFFFAOYSA-N
XLogP4.39
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one (CID 146381021) is 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one is O=C1c2cc(C3=CCNCC3)ccc2CN1C(c1nc2ccccc2[nH]1)c1ccccc1O.
What is the InChIKey of 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one?
The InChIKey is MRVNONRSAYAGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c32-24-8-4-1-5-20(24)25(26-29-22-6-2-3-7-23(22)30-26)31-16-19-10-9-18(15-21(19)27(31)33)17-11-13-28-14-12-17/h1-11,15,25,28,32H,12-14,16H2,(H,29,30).
What are the key properties of 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one?
2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one has a molecular weight of 436.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 146381021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).