(2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one

C25H26N2O5 — CID 177174458

IUPAC(2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one
SMILESC=C/C1=C(\C=C/C)CN(C(=O)CCC)c2ccccc2C#C1.O=CON1C(=O)CCC1=O
InChIInChI=1S/C20H21NO.C5H5NO4/c1-4-9-18-15-21(20(22)10-5-2)19-12-8-7-11-17(19)14-13-16(18)6-3;7-3-10-6-4(8)1-2-5(6)9/h4,6-9,11-12H,3,5,10,15H2,1-2H3;3H,1-2H2/b9-4-,18-16-;
InChIKeyFHAQDKMLPKDSHE-PACCBDSNSA-N
MW434.49 g/mol
LogP3.47
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one

(2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one (PubChem CID 177174458) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one
PubChem CID177174458
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one
SMILESC=C/C1=C(\C=C/C)CN(C(=O)CCC)c2ccccc2C#C1.O=CON1C(=O)CCC1=O
InChIInChI=1S/C20H21NO.C5H5NO4/c1-4-9-18-15-21(20(22)10-5-2)19-12-8-7-11-17(19)14-13-16(18)6-3;7-3-10-6-4(8)1-2-5(6)9/h4,6-9,11-12H,3,5,10,15H2,1-2H3;3H,1-2H2/b9-4-,18-16-;
InChIKeyFHAQDKMLPKDSHE-PACCBDSNSA-N
XLogP3.47
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one (CID 177174458) is (2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one is C=C/C1=C(\C=C/C)CN(C(=O)CCC)c2ccccc2C#C1.O=CON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one?
The InChIKey is FHAQDKMLPKDSHE-PACCBDSNSA-N. The full InChI is InChI=1S/C20H21NO.C5H5NO4/c1-4-9-18-15-21(20(22)10-5-2)19-12-8-7-11-17(19)14-13-16(18)6-3;7-3-10-6-4(8)1-2-5(6)9/h4,6-9,11-12H,3,5,10,15H2,1-2H3;3H,1-2H2/b9-4-,18-16-;.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one?
(2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one has a molecular weight of 434.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one is sourced from PubChem (CID 177174458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).