[(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium

C23H28N5O5+ — CID 59134518

IUPAC[(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium
SMILESCc1ccccc1N1CCN(CCN[N+](=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)C1=O
InChIInChI=1S/C23H28N5O5/c1-16-6-2-5-9-19(16)27-13-12-25(23(27)32)11-10-24-28(33)22(31)20(29)21(30)26-14-17-7-3-4-8-18(17)15-26/h2-9,20,22,29,31H,10-15H2,1H3,(H,24,33)/q+1/t20-,22+/m0/s1
InChIKeyGFUMQFKQFJTASZ-RBBKRZOGSA-N
MW454.51 g/mol
LogP0.74
Rot. Bonds8

About [(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium

[(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium (PubChem CID 59134518) has the molecular formula C23H28N5O5+ and a molecular weight of 454.51 g/mol. Its IUPAC name is [(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium.

Molecular Properties

Compound Name[(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium
PubChem CID59134518
Molecular FormulaC23H28N5O5+
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name[(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium
SMILESCc1ccccc1N1CCN(CCN[N+](=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)C1=O
InChIInChI=1S/C23H28N5O5/c1-16-6-2-5-9-19(16)27-13-12-25(23(27)32)11-10-24-28(33)22(31)20(29)21(30)26-14-17-7-3-4-8-18(17)15-26/h2-9,20,22,29,31H,10-15H2,1H3,(H,24,33)/q+1/t20-,22+/m0/s1
InChIKeyGFUMQFKQFJTASZ-RBBKRZOGSA-N
XLogP0.74
TPSA116.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium with MolForge

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Related Compounds

1-(2-hydroxyphenyl)-3-[2-(methylamino)ethyl]imidazolidin-2-one
CID 84797425
(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
CID 143154451
4-[(2S)-2-methoxy-2-phenylacetyl]-1-(2-methylphenyl)piperazin-2-one
CID 96571606
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
(4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9350947
(2R)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxypropan-1-one
CID 143478952
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 70329867
1-(2-methylphenyl)-4-(2-phenylbenzoyl)piperazin-2-one
CID 70760494
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019258
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
4-[2-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]butanoic acid
CID 117410285
1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
CID 107028048

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium?
The IUPAC name of [(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium (CID 59134518) is [(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium.
What is the SMILES notation for [(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium?
The canonical SMILES for [(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium is Cc1ccccc1N1CCN(CCN[N+](=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)C1=O.
What is the InChIKey of [(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium?
The InChIKey is GFUMQFKQFJTASZ-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H28N5O5/c1-16-6-2-5-9-19(16)27-13-12-25(23(27)32)11-10-24-28(33)22(31)20(29)21(30)26-14-17-7-3-4-8-18(17)15-26/h2-9,20,22,29,31H,10-15H2,1H3,(H,24,33)/q+1/t20-,22+/m0/s1.
What are the key properties of [(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium?
[(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium has a molecular weight of 454.51 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-3-(1,3-dihydroisoindol-2-yl)-1,2-dihydroxy-3-oxopropyl]-[2-[3-(2-methylphenyl)-2-oxoimidazolidin-1-yl]ethylamino]-oxoazanium is sourced from PubChem (CID 59134518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).