[3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C19H24N6O7S — CID 135213608

IUPAC[3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCN(C)C(=O)C1c2c(c(COc3ccc(CN)cc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C19H24N6O7S/c1-22(2)18(26)17-16-15(14-9-24(17)19(27)25(14)32-33(28,29)30)13(21-23(16)3)10-31-12-6-4-11(8-20)5-7-12/h4-7,14,17H,8-10,20H2,1-3H3,(H,28,29,30)
InChIKeyLQXTYJBTUIVAFW-UHFFFAOYSA-N
MW480.50 g/mol
LogP0.11
Rot. Bonds7

About [3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 135213608) has the molecular formula C19H24N6O7S and a molecular weight of 480.50 g/mol. Its IUPAC name is [3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135213608
Molecular FormulaC19H24N6O7S
Molecular Weight480.50 g/mol
Exact Mass480.14
IUPAC Name[3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCN(C)C(=O)C1c2c(c(COc3ccc(CN)cc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C19H24N6O7S/c1-22(2)18(26)17-16-15(14-9-24(17)19(27)25(14)32-33(28,29)30)13(21-23(16)3)10-31-12-6-4-11(8-20)5-7-12/h4-7,14,17H,8-10,20H2,1-3H3,(H,28,29,30)
InChIKeyLQXTYJBTUIVAFW-UHFFFAOYSA-N
XLogP0.11
TPSA160.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[5-[(4-Methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 10386367
(1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 135213526
methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
CID 135213531
[7-(Dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-2-yloxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213612
[7-(Dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
CID 135213614
[3-[(3-Carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213659
[7-(Dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-yloxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213662
[3-[(4-Carbamoylphenoxy)methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213663
[7-(Dimethylcarbamoyl)-5-methyl-9-oxo-3-[(4-sulfamoylphenoxy)methyl]-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213666
[3-[(4-Carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213724
[7-(Dimethylcarbamoyl)-5-methyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213734
4-[[7-(Dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]benzoic acid
CID 135213836

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213608) is [3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is CN(C)C(=O)C1c2c(c(COc3ccc(CN)cc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is LQXTYJBTUIVAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O7S/c1-22(2)18(26)17-16-15(14-9-24(17)19(27)25(14)32-33(28,29)30)13(21-23(16)3)10-31-12-6-4-11(8-20)5-7-12/h4-7,14,17H,8-10,20H2,1-3H3,(H,28,29,30).
What are the key properties of [3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 480.50 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(aminomethyl)phenoxy]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 135213608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).