2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide

C26H33N4O5S+ — CID 123418061

About 2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide

2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide (PubChem CID 123418061) has the molecular formula C26H33N4O5S+ and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide
• PubChem CID: 123418061
• Molecular Formula: C26H33N4O5S+
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.22
• IUPAC Name: 2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide
• SMILES: C[N+]1(O)C(O)COC(CNC(=O)C(C#N)=Cc2ccc3cc(N4CCCCC4)ccc3c2)C(O)C1S
• InChI: InChI=1S/C26H32N4O5S/c1-30(34)23(31)16-35-22(24(32)26(30)36)15-28-25(33)20(14-27)12-17-5-6-19-13-21(8-7-18(19)11-17)29-9-3-2-4-10-29/h5-8,11-13,22-24,26,31-32,34H,2-4,9-10,15-16H2,1H3,(H-,28,33,36)/p+1
• InChIKey: FMPBMPHUZBYEDX-UHFFFAOYSA-O
• XLogP: 2.02
• TPSA: 126.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide?

The IUPAC name of 2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide (CID 123418061) is 2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide.

What is the SMILES notation for 2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide?

The canonical SMILES for 2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide is C[N+]1(O)C(O)COC(CNC(=O)C(C#N)=Cc2ccc3cc(N4CCCCC4)ccc3c2)C(O)C1S.

What is the InChIKey of 2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide?

The InChIKey is FMPBMPHUZBYEDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N4O5S/c1-30(34)23(31)16-35-22(24(32)26(30)36)15-28-25(33)20(14-27)12-17-5-6-19-13-21(8-7-18(19)11-17)29-9-3-2-4-10-29/h5-8,11-13,22-24,26,31-32,34H,2-4,9-10,15-16H2,1H3,(H-,28,33,36)/p+1.

What are the key properties of 2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide?

2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide has a molecular weight of 513.64 g/mol, XLogP of 2.02, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide is sourced from PubChem (CID 123418061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).