(E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide

C30H39N7O8S — CID 146520217

IUPAC(E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide
SMILESCO[C@H]1O[C@H](Cn2cc(COCCNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N5CCN(C)CC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H39N7O8S/c1-35-8-10-36(11-9-35)24-6-5-21-13-20(3-4-22(21)15-24)14-25(16-31)46(41,42)32-7-12-44-19-23-17-37(34-33-23)18-26-27(38)28(39)29(40)30(43-2)45-26/h3-6,13-15,17,26-30,32,38-40H,7-12,18-19H2,1-2H3/b25-14+/t26-,27-,28+,29-,30+/m1/s1
InChIKeyXYTKCDOFNMVAEE-MNGIDFRVSA-N
MW657.75 g/mol
LogP-0.36
Rot. Bonds12

About (E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide

(E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide (PubChem CID 146520217) has the molecular formula C30H39N7O8S and a molecular weight of 657.75 g/mol. Its IUPAC name is (E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide
PubChem CID146520217
Molecular FormulaC30H39N7O8S
Molecular Weight657.75 g/mol
Exact Mass657.26
IUPAC Name(E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide
SMILESCO[C@H]1O[C@H](Cn2cc(COCCNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N5CCN(C)CC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H39N7O8S/c1-35-8-10-36(11-9-35)24-6-5-21-13-20(3-4-22(21)15-24)14-25(16-31)46(41,42)32-7-12-44-19-23-17-37(34-33-23)18-26-27(38)28(39)29(40)30(43-2)45-26/h3-6,13-15,17,26-30,32,38-40H,7-12,18-19H2,1-2H3/b25-14+/t26-,27-,28+,29-,30+/m1/s1
InChIKeyXYTKCDOFNMVAEE-MNGIDFRVSA-N
XLogP-0.36
TPSA195.53 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.75
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide (CID 146520217) is (E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide is CO[C@H]1O[C@H](Cn2cc(COCCNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N5CCN(C)CC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide?
The InChIKey is XYTKCDOFNMVAEE-MNGIDFRVSA-N. The full InChI is InChI=1S/C30H39N7O8S/c1-35-8-10-36(11-9-35)24-6-5-21-13-20(3-4-22(21)15-24)14-25(16-31)46(41,42)32-7-12-44-19-23-17-37(34-33-23)18-26-27(38)28(39)29(40)30(43-2)45-26/h3-6,13-15,17,26-30,32,38-40H,7-12,18-19H2,1-2H3/b25-14+/t26-,27-,28+,29-,30+/m1/s1.
What are the key properties of (E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide?
(E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide has a molecular weight of 657.75 g/mol, XLogP of -0.36, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide is sourced from PubChem (CID 146520217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).