(2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate

C19H15N3O7 — CID 168521162

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate
SMILESCc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(NC(=O)CC#N)ccc12
InChIInChI=1S/C19H15N3O7/c1-10-12-3-2-11(21-15(23)6-7-20)8-14(12)28-19(27)13(10)9-18(26)29-22-16(24)4-5-17(22)25/h2-3,8H,4-6,9H2,1H3,(H,21,23)
InChIKeyVWDGKTJPDNXOPB-UHFFFAOYSA-N
MW397.34 g/mol
LogP1.10
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate (PubChem CID 168521162) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate
PubChem CID168521162
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate
SMILESCc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(NC(=O)CC#N)ccc12
InChIInChI=1S/C19H15N3O7/c1-10-12-3-2-11(21-15(23)6-7-20)8-14(12)28-19(27)13(10)9-18(26)29-22-16(24)4-5-17(22)25/h2-3,8H,4-6,9H2,1H3,(H,21,23)
InChIKeyVWDGKTJPDNXOPB-UHFFFAOYSA-N
XLogP1.10
TPSA146.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate 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 (2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate (CID 168521162) is (2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate is Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(NC(=O)CC#N)ccc12.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate?
The InChIKey is VWDGKTJPDNXOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7/c1-10-12-3-2-11(21-15(23)6-7-20)8-14(12)28-19(27)13(10)9-18(26)29-22-16(24)4-5-17(22)25/h2-3,8H,4-6,9H2,1H3,(H,21,23).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate has a molecular weight of 397.34 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 168521162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).