[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 dibenzyl phosphate

C38H34N3O6P — CID 59298812

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 dibenzyl phosphate
SMILESO=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H34N3O6P/c42-37-34(31-21-39-33-19-8-7-17-29(31)33)35(32-22-40-20-10-16-28-15-9-18-30(32)36(28)40)38(43)41(37)25-47-48(44,45-23-26-11-3-1-4-12-26)46-24-27-13-5-2-6-14-27/h1-9,11-15,17-19,21-22,34-35,39H,10,16,20,23-25H2
InChIKeyCERMWDQSQWFRBF-UHFFFAOYSA-N
MW659.68 g/mol
LogP7.82
Rot. Bonds11

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 dibenzyl 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 dibenzyl phosphate (PubChem CID 59298812) has the molecular formula C38H34N3O6P and a molecular weight of 659.68 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 dibenzyl 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 dibenzyl phosphate
PubChem CID59298812
Molecular FormulaC38H34N3O6P
Molecular Weight659.68 g/mol
Exact Mass659.22
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 dibenzyl phosphate
SMILESO=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H34N3O6P/c42-37-34(31-21-39-33-19-8-7-17-29(31)33)35(32-22-40-20-10-16-28-15-9-18-30(32)36(28)40)38(43)41(37)25-47-48(44,45-23-26-11-3-1-4-12-26)46-24-27-13-5-2-6-14-27/h1-9,11-15,17-19,21-22,34-35,39H,10,16,20,23-25H2
InChIKeyCERMWDQSQWFRBF-UHFFFAOYSA-N
XLogP7.82
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.68
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 dibenzyl 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 dibenzyl phosphate (CID 59298812) 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 dibenzyl 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 dibenzyl 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 dibenzyl phosphate is O=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1COP(=O)(OCc1ccccc1)OCc1ccccc1.
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 dibenzyl phosphate?
The InChIKey is CERMWDQSQWFRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N3O6P/c42-37-34(31-21-39-33-19-8-7-17-29(31)33)35(32-22-40-20-10-16-28-15-9-18-30(32)36(28)40)38(43)41(37)25-47-48(44,45-23-26-11-3-1-4-12-26)46-24-27-13-5-2-6-14-27/h1-9,11-15,17-19,21-22,34-35,39H,10,16,20,23-25H2.
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 dibenzyl 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 dibenzyl phosphate has a molecular weight of 659.68 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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 dibenzyl phosphate is sourced from PubChem (CID 59298812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).