N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

C23H23N5O3 — CID 49046652

IUPACN-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NCc1ccc(-n2cnc3ccccc32)nc1
InChIInChI=1S/C23H23N5O3/c29-21(13-27-22(30)16-5-1-2-6-17(16)23(27)31)25-12-15-9-10-20(24-11-15)28-14-26-18-7-3-4-8-19(18)28/h3-4,7-11,14,16-17H,1-2,5-6,12-13H2,(H,25,29)
InChIKeyVVEKLFRUXUYBNT-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.21
Rot. Bonds5

About N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (PubChem CID 49046652) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
PubChem CID49046652
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NCc1ccc(-n2cnc3ccccc32)nc1
InChIInChI=1S/C23H23N5O3/c29-21(13-27-22(30)16-5-1-2-6-17(16)23(27)31)25-12-15-9-10-20(24-11-15)28-14-26-18-7-3-4-8-19(18)28/h3-4,7-11,14,16-17H,1-2,5-6,12-13H2,(H,25,29)
InChIKeyVVEKLFRUXUYBNT-UHFFFAOYSA-N
XLogP2.21
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide with MolForge

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Related Compounds

N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 49045941
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-4-ethoxybutanamide
CID 49046049
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine
CID 62293136
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 49046224
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-[benzyl(methyl)amino]acetamide
CID 49045784
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-fluorophenyl)propanamide
CID 49046518
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 49046325
1-(aminomethyl)-N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-3-hydroxycyclobutane-1-carboxamide
CID 167979437
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide
CID 49046801
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropoxy)propanamide
CID 49046064
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]pyrazine-2-carboxamide
CID 49046752
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 49046358

Frequently Asked Questions

What is the IUPAC name of N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (CID 49046652) is N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is O=C(CN1C(=O)C2CCCCC2C1=O)NCc1ccc(-n2cnc3ccccc32)nc1.
What is the InChIKey of N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The InChIKey is VVEKLFRUXUYBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-21(13-27-22(30)16-5-1-2-6-17(16)23(27)31)25-12-15-9-10-20(24-11-15)28-14-26-18-7-3-4-8-19(18)28/h3-4,7-11,14,16-17H,1-2,5-6,12-13H2,(H,25,29).
What are the key properties of N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide has a molecular weight of 417.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 49046652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).