(E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile

C29H32N4O8S — CID 153371571

About (E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile

(E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile (PubChem CID 153371571) has the molecular formula C29H32N4O8S and a molecular weight of 596.66 g/mol. Its IUPAC name is (E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile
• PubChem CID: 153371571
• Molecular Formula: C29H32N4O8S
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.19
• IUPAC Name: (E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile
• SMILES: CN1CCN(c2ccc3cc(-c4ccc(/C=C(\C#N)S(=O)(=O)CNCC5OC(=O)[C@H](O)[C@@H](O)[C@@H]5O)o4)ccc3c2)CC1
• InChI: InChI=1S/C29H32N4O8S/c1-32-8-10-33(11-9-32)21-5-4-18-12-20(3-2-19(18)13-21)24-7-6-22(40-24)14-23(15-30)42(38,39)17-31-16-25-26(34)27(35)28(36)29(37)41-25/h2-7,12-14,25-28,31,34-36H,8-11,16-17H2,1H3/b23-14+/t25?,26-,27+,28-/m1/s1
• InChIKey: NLOBVVPMSXPOLK-ZWQIBNGGSA-N
• XLogP: 0.69
• TPSA: 176.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile (CID 153371571) is (E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile is CN1CCN(c2ccc3cc(-c4ccc(/C=C(\C#N)S(=O)(=O)CNCC5OC(=O)[C@H](O)[C@@H](O)[C@@H]5O)o4)ccc3c2)CC1.

What is the InChIKey of (E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile?

The InChIKey is NLOBVVPMSXPOLK-ZWQIBNGGSA-N. The full InChI is InChI=1S/C29H32N4O8S/c1-32-8-10-33(11-9-32)21-5-4-18-12-20(3-2-19(18)13-21)24-7-6-22(40-24)14-23(15-30)42(38,39)17-31-16-25-26(34)27(35)28(36)29(37)41-25/h2-7,12-14,25-28,31,34-36H,8-11,16-17H2,1H3/b23-14+/t25?,26-,27+,28-/m1/s1.

What are the key properties of (E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile?

(E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile has a molecular weight of 596.66 g/mol, XLogP of 0.69, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-2-[[[(3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methylamino]methylsulfonyl]prop-2-enenitrile is sourced from PubChem (CID 153371571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).