(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'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate
CID 169352986
(2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate
CID 122576690
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
N-(4-acetylphenyl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6226173
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-oxo-2,3-dihydrochromen-6-yl)acetamide
CID 167922839
(2-oxopyrrolidin-1-yl) 2-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]acetate
CID 135134930
ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate
CID 16720102
ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate
CID 152691120
ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate
CID 6226439
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 7808287
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861

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).