2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C31H40N5O4+ — CID 59868707

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNc2cccc[n+]2O)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H39N5O4/c1-4-33-17-19-34(20-18-33)27-10-7-9-24-25(27)22-35(31(24)37)26(23-13-14-28(39-2)29(21-23)40-3)11-8-15-32-30-12-5-6-16-36(30)38/h5-7,9-10,12-14,16,21,26,38H,4,8,11,15,17-20,22H2,1-3H3/p+1/t26-/m1/s1
InChIKeyTXILITAKFYVMFV-AREMUKBSSA-O
MW546.69 g/mol
LogP3.96
Rot. Bonds11

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 59868707) has the molecular formula C31H40N5O4+ and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID59868707
Molecular FormulaC31H40N5O4+
Molecular Weight546.69 g/mol
Exact Mass546.31
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNc2cccc[n+]2O)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H39N5O4/c1-4-33-17-19-34(20-18-33)27-10-7-9-24-25(27)22-35(31(24)37)26(23-13-14-28(39-2)29(21-23)40-3)11-8-15-32-30-12-5-6-16-36(30)38/h5-7,9-10,12-14,16,21,26,38H,4,8,11,15,17-20,22H2,1-3H3/p+1/t26-/m1/s1
InChIKeyTXILITAKFYVMFV-AREMUKBSSA-O
XLogP3.96
TPSA81.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-pyridin-2-ylpropanamide
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1-cyclohexyl-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2-pyridyl)benzimidazole-5-carboxamide
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N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N-(2,3-dimethyl-phenyl)-N'-pyridin-2-yl-succinamide
CID 653329
3-[(2,3-Dihydro-1,4-benzodioxin-6-YL)amino]-2-(4-methylpyridin-2-YL)-2,3-dihydro-1H-isoindol-1-one
CID 5308203
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CID 15999671
N-[2-(2,3-Dihydro-1H-indol-1-YL)-2-(pyridin-3-YL)ethyl]-3,4-dimethoxybenzamide
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CID 16018761
N-(3-Methylpyridin-2-YL)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 16022256
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CID 16022371
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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 59868707) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCNc2cccc[n+]2O)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is TXILITAKFYVMFV-AREMUKBSSA-O. The full InChI is InChI=1S/C31H39N5O4/c1-4-33-17-19-34(20-18-33)27-10-7-9-24-25(27)22-35(31(24)37)26(23-13-14-28(39-2)29(21-23)40-3)11-8-15-32-30-12-5-6-16-36(30)38/h5-7,9-10,12-14,16,21,26,38H,4,8,11,15,17-20,22H2,1-3H3/p+1/t26-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 546.69 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxypyridin-1-ium-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 59868707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).