(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol

C35H48N6O7 — CID 144927990

IUPAC(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol
SMILESCC(C)(CCO)NC(=O)/C(C#N)=C/c1ccc2cc(N3CCOCC3)ccc2c1.CO[C@@H]1CC(O)[C@H](O)C(Cn2cc(C(C)C)nn2)O1
InChIInChI=1S/C23H27N3O3.C12H21N3O4/c1-23(2,7-10-27)25-22(28)20(16-24)14-17-3-4-19-15-21(6-5-18(19)13-17)26-8-11-29-12-9-26;1-7(2)8-5-15(14-13-8)6-10-12(17)9(16)4-11(18-3)19-10/h3-6,13-15,27H,7-12H2,1-2H3,(H,25,28);5,7,9-12,16-17H,4,6H2,1-3H3/b20-14+;/t;9?,10?,11-,12-/m.0/s1
InChIKeyFPFQJEMDNZOHTN-QSKXCZFQSA-N
MW664.80 g/mol
LogP2.75
Rot. Bonds10

About (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol

(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol (PubChem CID 144927990) has the molecular formula C35H48N6O7 and a molecular weight of 664.80 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol
PubChem CID144927990
Molecular FormulaC35H48N6O7
Molecular Weight664.80 g/mol
Exact Mass664.36
IUPAC Name(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol
SMILESCC(C)(CCO)NC(=O)/C(C#N)=C/c1ccc2cc(N3CCOCC3)ccc2c1.CO[C@@H]1CC(O)[C@H](O)C(Cn2cc(C(C)C)nn2)O1
InChIInChI=1S/C23H27N3O3.C12H21N3O4/c1-23(2,7-10-27)25-22(28)20(16-24)14-17-3-4-19-15-21(6-5-18(19)13-17)26-8-11-29-12-9-26;1-7(2)8-5-15(14-13-8)6-10-12(17)9(16)4-11(18-3)19-10/h3-6,13-15,27H,7-12H2,1-2H3,(H,25,28);5,7,9-12,16-17H,4,6H2,1-3H3/b20-14+;/t;9?,10?,11-,12-/m.0/s1
InChIKeyFPFQJEMDNZOHTN-QSKXCZFQSA-N
XLogP2.75
TPSA175.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol with MolForge

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Related Compounds

(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144927992
(E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 122682554
(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide
CID 118384256
(Z)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide
CID 122669255
(E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide
CID 122682560
(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 122682464
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144928034
2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate
CID 177411368
(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide
CID 163756103
(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 144927939
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]but-2-enamide;2-methylpropane
CID 145041247
[4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate
CID 122669270

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol?
The IUPAC name of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol (CID 144927990) is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol.
What is the SMILES notation for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol?
The canonical SMILES for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol is CC(C)(CCO)NC(=O)/C(C#N)=C/c1ccc2cc(N3CCOCC3)ccc2c1.CO[C@@H]1CC(O)[C@H](O)C(Cn2cc(C(C)C)nn2)O1.
What is the InChIKey of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol?
The InChIKey is FPFQJEMDNZOHTN-QSKXCZFQSA-N. The full InChI is InChI=1S/C23H27N3O3.C12H21N3O4/c1-23(2,7-10-27)25-22(28)20(16-24)14-17-3-4-19-15-21(6-5-18(19)13-17)26-8-11-29-12-9-26;1-7(2)8-5-15(14-13-8)6-10-12(17)9(16)4-11(18-3)19-10/h3-6,13-15,27H,7-12H2,1-2H3,(H,25,28);5,7,9-12,16-17H,4,6H2,1-3H3/b20-14+;/t;9?,10?,11-,12-/m.0/s1.
What are the key properties of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol?
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol has a molecular weight of 664.80 g/mol, XLogP of 2.75, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(3S,6S)-6-methoxy-2-[(4-propan-2-yltriazol-1-yl)methyl]oxane-3,4-diol is sourced from PubChem (CID 144927990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).