(2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide

C17H18N2O4 — CID 98185529

IUPAC(2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C#N)C(=O)[C@@H]1COc2cc(OC)ccc2C1
InChIInChI=1S/C17H18N2O4/c1-3-6-19-17(21)14(9-18)16(20)12-7-11-4-5-13(22-2)8-15(11)23-10-12/h3-5,8,12,14H,1,6-7,10H2,2H3,(H,19,21)/t12-,14-/m0/s1
InChIKeyYTGLKJUBWXIDDW-JSGCOSHPSA-N
MW314.34 g/mol
LogP1.26
Rot. Bonds6

About (2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide

(2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide (PubChem CID 98185529) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide
PubChem CID98185529
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C#N)C(=O)[C@@H]1COc2cc(OC)ccc2C1
InChIInChI=1S/C17H18N2O4/c1-3-6-19-17(21)14(9-18)16(20)12-7-11-4-5-13(22-2)8-15(11)23-10-12/h3-5,8,12,14H,1,6-7,10H2,2H3,(H,19,21)/t12-,14-/m0/s1
InChIKeyYTGLKJUBWXIDDW-JSGCOSHPSA-N
XLogP1.26
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 49193904
methyl 2-[(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]acetate
CID 49192126
(3S)-N-[(2R)-2-hydroxy-2-phenylethyl]-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 94823597
(3S)-N-[(2S)-2-hydroxy-2-phenylethyl]-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 94823599
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate
CID 95335885
methyl 3-[ethyl-[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate
CID 94821763
7-methoxy-N-[3-[2-methoxyethyl(methyl)amino]propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 49194606
(3S)-7-methoxy-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95175196
2-[2-(dimethylamino)ethyl-[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetic acid
CID 125153337
(2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 97324496
(3S)-N-[2-(4-fluorophenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 95050059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide (CID 98185529) is (2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide is C=CCNC(=O)[C@@H](C#N)C(=O)[C@@H]1COc2cc(OC)ccc2C1.
What is the InChIKey of (2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide?
The InChIKey is YTGLKJUBWXIDDW-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-6-19-17(21)14(9-18)16(20)12-7-11-4-5-13(22-2)8-15(11)23-10-12/h3-5,8,12,14H,1,6-7,10H2,2H3,(H,19,21)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide?
(2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide has a molecular weight of 314.34 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide is sourced from PubChem (CID 98185529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).