(E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide

C20H21N3O6 — CID 130295662

IUPAC(E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1cc2ccc(N3CCC3)cc2oc1=O)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C20H21N3O6/c21-9-15(18(27)22-20(10-24,11-25)12-26)7-14-6-13-2-3-16(23-4-1-5-23)8-17(13)29-19(14)28/h2-3,6-8,24-26H,1,4-5,10-12H2,(H,22,27)/b15-7+
InChIKeyMXLCOUGBCVKWKC-VIZOYTHASA-N
MW399.40 g/mol
LogP-0.26
Rot. Bonds7

About (E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide

(E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide (PubChem CID 130295662) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
PubChem CID130295662
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1cc2ccc(N3CCC3)cc2oc1=O)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C20H21N3O6/c21-9-15(18(27)22-20(10-24,11-25)12-26)7-14-6-13-2-3-16(23-4-1-5-23)8-17(13)29-19(14)28/h2-3,6-8,24-26H,1,4-5,10-12H2,(H,22,27)/b15-7+
InChIKeyMXLCOUGBCVKWKC-VIZOYTHASA-N
XLogP-0.26
TPSA147.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126373878
methyl 2-oxo-7-pyrrolidin-1-ylchromene-3-carboxylate
CID 139267053
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144927992
3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one
CID 123593806
(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 153371455
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126235904
(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 166480664
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 40656190
7-morpholin-4-yl-2-oxochromene-3-carboxylic acid
CID 3469110
3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one
CID 21217315
(E)-2-cyano-3-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide
CID 166874338
(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide
CID 122683059

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide (CID 130295662) is (E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide is N#C/C(=C\c1cc2ccc(N3CCC3)cc2oc1=O)C(=O)NC(CO)(CO)CO.
What is the InChIKey of (E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide?
The InChIKey is MXLCOUGBCVKWKC-VIZOYTHASA-N. The full InChI is InChI=1S/C20H21N3O6/c21-9-15(18(27)22-20(10-24,11-25)12-26)7-14-6-13-2-3-16(23-4-1-5-23)8-17(13)29-19(14)28/h2-3,6-8,24-26H,1,4-5,10-12H2,(H,22,27)/b15-7+.
What are the key properties of (E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide?
(E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide has a molecular weight of 399.40 g/mol, XLogP of -0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide is sourced from PubChem (CID 130295662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).