[8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum

C14H19N3O4Pt — CID 20775126

IUPAC[8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum
SMILESC=CCOC(=O)CC1NC(=O)C2(CC)CC(N=[Pt])CN2C1=O
InChIInChI=1S/C14H19N3O4.Pt/c1-3-5-21-11(18)6-10-12(19)17-8-9(15)7-14(17,4-2)13(20)16-10;/h3,9-10H,1,4-8H2,2H3,(H,16,20);
InChIKeyFTFOLJAXUFUXAA-UHFFFAOYSA-N
MW488.40 g/mol
LogP0.08
Rot. Bonds6

About [8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum

[8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum (PubChem CID 20775126) has the molecular formula C14H19N3O4Pt and a molecular weight of 488.40 g/mol. Its IUPAC name is [8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum.

Molecular Properties

Compound Name[8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum
PubChem CID20775126
Molecular FormulaC14H19N3O4Pt
Molecular Weight488.40 g/mol
Exact Mass488.10
IUPAC Name[8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum
SMILESC=CCOC(=O)CC1NC(=O)C2(CC)CC(N=[Pt])CN2C1=O
InChIInChI=1S/C14H19N3O4.Pt/c1-3-5-21-11(18)6-10-12(19)17-8-9(15)7-14(17,4-2)13(20)16-10;/h3,9-10H,1,4-8H2,2H3,(H,16,20);
InChIKeyFTFOLJAXUFUXAA-UHFFFAOYSA-N
XLogP0.08
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum?
The IUPAC name of [8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum (CID 20775126) is [8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum.
What is the SMILES notation for [8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum?
The canonical SMILES for [8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum is C=CCOC(=O)CC1NC(=O)C2(CC)CC(N=[Pt])CN2C1=O.
What is the InChIKey of [8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum?
The InChIKey is FTFOLJAXUFUXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4.Pt/c1-3-5-21-11(18)6-10-12(19)17-8-9(15)7-14(17,4-2)13(20)16-10;/h3,9-10H,1,4-8H2,2H3,(H,16,20);.
What are the key properties of [8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum?
[8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum has a molecular weight of 488.40 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8a-ethyl-1,4-dioxo-3-(2-oxo-2-prop-2-enoxyethyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]iminoplatinum is sourced from PubChem (CID 20775126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).