2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C28H34N6O2S — CID 166971273

IUPAC2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCNSC)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C28H34N6O2S/c1-4-11-33(12-5-2)27(35)22-15-21-7-6-20(16-25(21)32-26(29)17-22)19-8-9-24-23(14-19)18-30-34(28(24)36)13-10-31-37-3/h6-9,14-16,18,31H,4-5,10-13,17H2,1-3H3,(H2,29,32)
InChIKeyNPPUOXOUPGXGRG-UHFFFAOYSA-N
MW518.69 g/mol
LogP4.36
Rot. Bonds10

About 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 166971273) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID166971273
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC Name2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCNSC)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C28H34N6O2S/c1-4-11-33(12-5-2)27(35)22-15-21-7-6-20(16-25(21)32-26(29)17-22)19-8-9-24-23(14-19)18-30-34(28(24)36)13-10-31-37-3/h6-9,14-16,18,31H,4-5,10-13,17H2,1-3H3,(H2,29,32)
InChIKeyNPPUOXOUPGXGRG-UHFFFAOYSA-N
XLogP4.36
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 166971273) is 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCNSC)ncc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is NPPUOXOUPGXGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-4-11-33(12-5-2)27(35)22-15-21-7-6-20(16-25(21)32-26(29)17-22)19-8-9-24-23(14-19)18-30-34(28(24)36)13-10-31-37-3/h6-9,14-16,18,31H,4-5,10-13,17H2,1-3H3,(H2,29,32).
What are the key properties of 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 518.69 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 166971273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).