(2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde

C24H29Cl2F3N4O2 — CID 159992025

About (2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde

(2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159992025) has the molecular formula C24H29Cl2F3N4O2 and a molecular weight of 533.42 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159992025
• Molecular Formula: C24H29Cl2F3N4O2
• Molecular Weight: 533.42 g/mol
• Exact Mass: 532.16
• IUPAC Name: (2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)[C@@H](N)CCCCN)cc2)C1.O=CC(F)(F)F
• InChI: InChI=1S/C22H28Cl2N4O.C2HF3O/c1-28-12-18(17-10-15(23)11-20(24)19(17)13-28)14-5-7-16(8-6-14)27-22(29)21(26)4-2-3-9-25;3-2(4,5)1-6/h5-8,10-11,18,21H,2-4,9,12-13,25-26H2,1H3,(H,27,29);1H/t18?,21-;/m0./s1
• InChIKey: OHBLZXFGMVXUIL-ATZNIPBWSA-N
• XLogP: 4.71
• TPSA: 101.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde (CID 159992025) is (2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)[C@@H](N)CCCCN)cc2)C1.O=CC(F)(F)F.

What is the InChIKey of (2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is OHBLZXFGMVXUIL-ATZNIPBWSA-N. The full InChI is InChI=1S/C22H28Cl2N4O.C2HF3O/c1-28-12-18(17-10-15(23)11-20(24)19(17)13-28)14-5-7-16(8-6-14)27-22(29)21(26)4-2-3-9-25;3-2(4,5)1-6/h5-8,10-11,18,21H,2-4,9,12-13,25-26H2,1H3,(H,27,29);1H/t18?,21-;/m0./s1.

What are the key properties of (2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde?

(2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 533.42 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]hexanamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159992025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).