1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea

C25H28N7O4+ — CID 123889141

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea
SMILES[H]/N=C(/c1ccc(NC(=O)NCc2ccc3c(c2)C[N+](C)(C2CCC(=O)NC2=O)C3=O)cc1)N(C)/C=N/[H]
InChIInChI=1S/C25H27N7O4/c1-31(14-26)22(27)16-4-6-18(7-5-16)29-25(36)28-12-15-3-8-19-17(11-15)13-32(2,24(19)35)20-9-10-21(33)30-23(20)34/h3-8,11,14,20,26H,9-10,12-13H2,1-2H3,(H3-,27,28,29,30,33,34,36)/p+1/b26-14+
InChIKeyKFRIJBSUPBBOOH-VULFUBBASA-O
MW490.54 g/mol
LogP1.78
Rot. Bonds6

About 1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea

1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea (PubChem CID 123889141) has the molecular formula C25H28N7O4+ and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea
PubChem CID123889141
Molecular FormulaC25H28N7O4+
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea
SMILES[H]/N=C(/c1ccc(NC(=O)NCc2ccc3c(c2)C[N+](C)(C2CCC(=O)NC2=O)C3=O)cc1)N(C)/C=N/[H]
InChIInChI=1S/C25H27N7O4/c1-31(14-26)22(27)16-4-6-18(7-5-16)29-25(36)28-12-15-3-8-19-17(11-15)13-32(2,24(19)35)20-9-10-21(33)30-23(20)34/h3-8,11,14,20,26H,9-10,12-13H2,1-2H3,(H3-,27,28,29,30,33,34,36)/p+1/b26-14+
InChIKeyKFRIJBSUPBBOOH-VULFUBBASA-O
XLogP1.78
TPSA155.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide
CID 91063929
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[(4-methylphenyl)methoxy]phenyl]urea;methanamine
CID 176989736
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea
CID 143987126
1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea
CID 167786534
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate
CID 46198553
1-(4-chlorophenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]urea
CID 110774999
1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]-3-phenylurea
CID 110774998
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326129
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
1-[4-chloro-3-(propan-2-ylamino)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 163235302

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea (CID 123889141) is 1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea is [H]/N=C(/c1ccc(NC(=O)NCc2ccc3c(c2)C[N+](C)(C2CCC(=O)NC2=O)C3=O)cc1)N(C)/C=N/[H].
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea?
The InChIKey is KFRIJBSUPBBOOH-VULFUBBASA-O. The full InChI is InChI=1S/C25H27N7O4/c1-31(14-26)22(27)16-4-6-18(7-5-16)29-25(36)28-12-15-3-8-19-17(11-15)13-32(2,24(19)35)20-9-10-21(33)30-23(20)34/h3-8,11,14,20,26H,9-10,12-13H2,1-2H3,(H3-,27,28,29,30,33,34,36)/p+1/b26-14+.
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea has a molecular weight of 490.54 g/mol, XLogP of 1.78, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea is sourced from PubChem (CID 123889141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).