(E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile

C30H36N4O3S — CID 144928236

About (E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile

(E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile (PubChem CID 144928236) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is (E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile
• PubChem CID: 144928236
• Molecular Formula: C30H36N4O3S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.25
• IUPAC Name: (E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile
• SMILES: C/C(=C(/C#N)SNCC1CC(O)CC(O)O1)c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)n1C
• InChI: InChI=1S/C30H36N4O3S/c1-20(29(18-31)38-32-19-26-16-25(35)17-30(36)37-26)27-10-11-28(33(27)2)23-7-6-22-15-24(9-8-21(22)14-23)34-12-4-3-5-13-34/h6-11,14-15,25-26,30,32,35-36H,3-5,12-13,16-17,19H2,1-2H3/b29-20+
• InChIKey: HIMBEFAIMCZHKY-ZTKZIYFRSA-N
• XLogP: 5.19
• TPSA: 93.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile?

The IUPAC name of (E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile (CID 144928236) is (E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile.

What is the SMILES notation for (E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile?

The canonical SMILES for (E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile is C/C(=C(/C#N)SNCC1CC(O)CC(O)O1)c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)n1C.

What is the InChIKey of (E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile?

The InChIKey is HIMBEFAIMCZHKY-ZTKZIYFRSA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-20(29(18-31)38-32-19-26-16-25(35)17-30(36)37-26)27-10-11-28(33(27)2)23-7-6-22-15-24(9-8-21(22)14-23)34-12-4-3-5-13-34/h6-11,14-15,25-26,30,32,35-36H,3-5,12-13,16-17,19H2,1-2H3/b29-20+.

What are the key properties of (E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile?

(E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile has a molecular weight of 532.71 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile is sourced from PubChem (CID 144928236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).