N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide

C24H29Cl2F3N6O — CID 87868962

About N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide

N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 87868962) has the molecular formula C24H29Cl2F3N6O and a molecular weight of 545.44 g/mol. Its IUPAC name is N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 87868962
• Molecular Formula: C24H29Cl2F3N6O
• Molecular Weight: 545.44 g/mol
• Exact Mass: 544.17
• IUPAC Name: N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(N(C[C@@H](N)CCCN=C(N)N)C(=O)C(F)(F)F)cc2)C1
• InChI: InChI=1S/C24H29Cl2F3N6O/c1-34-12-19(18-9-15(25)10-21(26)20(18)13-34)14-4-6-17(7-5-14)35(22(36)24(27,28)29)11-16(30)3-2-8-33-23(31)32/h4-7,9-10,16,19H,2-3,8,11-13,30H2,1H3,(H4,31,32,33)/t16-,19?/m0/s1
• InChIKey: AXBVKDFUIGBGIZ-UCFFOFKASA-N
• XLogP: 3.85
• TPSA: 113.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide (CID 87868962) is N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(N(C[C@@H](N)CCCN=C(N)N)C(=O)C(F)(F)F)cc2)C1.

What is the InChIKey of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?

The InChIKey is AXBVKDFUIGBGIZ-UCFFOFKASA-N. The full InChI is InChI=1S/C24H29Cl2F3N6O/c1-34-12-19(18-9-15(25)10-21(26)20(18)13-34)14-4-6-17(7-5-14)35(22(36)24(27,28)29)11-16(30)3-2-8-33-23(31)32/h4-7,9-10,16,19H,2-3,8,11-13,30H2,1H3,(H4,31,32,33)/t16-,19?/m0/s1.

What are the key properties of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?

N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 545.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87868962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).