[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane

C26H32N3O6P — CID 143276126

IUPAC[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane
SMILESC/C=C\c1c(C2C(=O)N(COP(=O)(O)O)C(=O)C2c2cn3c4c(cccc24)CCC3)c[nH]c1C.CC
InChIInChI=1S/C24H26N3O6P.C2H6/c1-3-6-16-14(2)25-11-18(16)20-21(24(29)27(23(20)28)13-33-34(30,31)32)19-12-26-10-5-8-15-7-4-9-17(19)22(15)26;1-2/h3-4,6-7,9,11-12,20-21,25H,5,8,10,13H2,1-2H3,(H2,30,31,32);1-2H3/b6-3-;
InChIKeyQGGPESPBXWCZLZ-AQPBACSKSA-N
MW513.53 g/mol
LogP4.59
Rot. Bonds6

About [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane

[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane (PubChem CID 143276126) has the molecular formula C26H32N3O6P and a molecular weight of 513.53 g/mol. Its IUPAC name is [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane.

Molecular Properties

Compound Name[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane
PubChem CID143276126
Molecular FormulaC26H32N3O6P
Molecular Weight513.53 g/mol
Exact Mass513.20
IUPAC Name[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane
SMILESC/C=C\c1c(C2C(=O)N(COP(=O)(O)O)C(=O)C2c2cn3c4c(cccc24)CCC3)c[nH]c1C.CC
InChIInChI=1S/C24H26N3O6P.C2H6/c1-3-6-16-14(2)25-11-18(16)20-21(24(29)27(23(20)28)13-33-34(30,31)32)19-12-26-10-5-8-15-7-4-9-17(19)22(15)26;1-2/h3-4,6-7,9,11-12,20-21,25H,5,8,10,13H2,1-2H3,(H2,30,31,32);1-2H3/b6-3-;
InChIKeyQGGPESPBXWCZLZ-AQPBACSKSA-N
XLogP4.59
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 54.59
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'}

Analyze [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane?
The IUPAC name of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane (CID 143276126) is [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane.
What is the SMILES notation for [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane?
The canonical SMILES for [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane is C/C=C\c1c(C2C(=O)N(COP(=O)(O)O)C(=O)C2c2cn3c4c(cccc24)CCC3)c[nH]c1C.CC.
What is the InChIKey of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane?
The InChIKey is QGGPESPBXWCZLZ-AQPBACSKSA-N. The full InChI is InChI=1S/C24H26N3O6P.C2H6/c1-3-6-16-14(2)25-11-18(16)20-21(24(29)27(23(20)28)13-33-34(30,31)32)19-12-26-10-5-8-15-7-4-9-17(19)22(15)26;1-2/h3-4,6-7,9,11-12,20-21,25H,5,8,10,13H2,1-2H3,(H2,30,31,32);1-2H3/b6-3-;.
What are the key properties of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane?
[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane has a molecular weight of 513.53 g/mol, XLogP of 4.59, 6 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-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2,5-dioxopyrrolidin-1-yl]methyl dihydrogen phosphate;ethane is sourced from PubChem (CID 143276126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).