(2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

C31H30Cl2N3OS+ — CID 98500723

About (2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

(2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 98500723) has the molecular formula C31H30Cl2N3OS+ and a molecular weight of 563.57 g/mol. Its IUPAC name is (2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: (2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
• PubChem CID: 98500723
• Molecular Formula: C31H30Cl2N3OS+
• Molecular Weight: 563.57 g/mol
• Exact Mass: 562.15
• IUPAC Name: (2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
• SMILES: N#CC1=C(S)N[C@](O)(C23CC4CC(CC(C4)C2)C3)[C@@H]([n+]2ccc3ccccc3c2)[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C31H29Cl2N3OS/c32-25-6-5-22(12-26(25)33)27-24(16-34)29(38)35-31(37,30-13-18-9-19(14-30)11-20(10-18)15-30)28(27)36-8-7-21-3-1-2-4-23(21)17-36/h1-8,12,17-20,27-28,35,37H,9-11,13-15H2/p+1/t18?,19?,20?,27-,28+,30?,31-/m1/s1
• InChIKey: UETOMYZMPXKZIT-LJYNQRATSA-O
• XLogP: 6.93
• TPSA: 59.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?

The IUPAC name of (2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 98500723) is (2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

What is the SMILES notation for (2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?

The canonical SMILES for (2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(S)N[C@](O)(C23CC4CC(CC(C4)C2)C3)[C@@H]([n+]2ccc3ccccc3c2)[C@@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?

The InChIKey is UETOMYZMPXKZIT-LJYNQRATSA-O. The full InChI is InChI=1S/C31H29Cl2N3OS/c32-25-6-5-22(12-26(25)33)27-24(16-34)29(38)35-31(37,30-13-18-9-19(14-30)11-20(10-18)15-30)28(27)36-8-7-21-3-1-2-4-23(21)17-36/h1-8,12,17-20,27-28,35,37H,9-11,13-15H2/p+1/t18?,19?,20?,27-,28+,30?,31-/m1/s1.

What are the key properties of (2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?

(2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 563.57 g/mol, XLogP of 6.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 98500723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).