[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate

C24H22N3O6P — CID 59298796

IUPAC[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate
SMILESO=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1COP(=O)(O)O
InChIInChI=1S/C24H22N3O6P/c28-23-20(17-11-25-19-9-2-1-7-15(17)19)21(24(29)27(23)13-33-34(30,31)32)18-12-26-10-4-6-14-5-3-8-16(18)22(14)26/h1-3,5,7-9,11-12,20-21,25H,4,6,10,13H2,(H2,30,31,32)
InChIKeyUTRUHXQQTVJKIW-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.37
Rot. Bonds5

About [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate

[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate (PubChem CID 59298796) has the molecular formula C24H22N3O6P and a molecular weight of 479.43 g/mol. Its IUPAC name is [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate
PubChem CID59298796
Molecular FormulaC24H22N3O6P
Molecular Weight479.43 g/mol
Exact Mass479.12
IUPAC Name[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate
SMILESO=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1COP(=O)(O)O
InChIInChI=1S/C24H22N3O6P/c28-23-20(17-11-25-19-9-2-1-7-15(17)19)21(24(29)27(23)13-33-34(30,31)32)18-12-26-10-4-6-14-5-3-8-16(18)22(14)26/h1-3,5,7-9,11-12,20-21,25H,4,6,10,13H2,(H2,30,31,32)
InChIKeyUTRUHXQQTVJKIW-UHFFFAOYSA-N
XLogP3.37
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate (CID 59298796) is [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate is O=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1COP(=O)(O)O.
What is the InChIKey of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate?
The InChIKey is UTRUHXQQTVJKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N3O6P/c28-23-20(17-11-25-19-9-2-1-7-15(17)19)21(24(29)27(23)13-33-34(30,31)32)18-12-26-10-4-6-14-5-3-8-16(18)22(14)26/h1-3,5,7-9,11-12,20-21,25H,4,6,10,13H2,(H2,30,31,32).
What are the key properties of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate?
[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate has a molecular weight of 479.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 59298796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).