N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide

C26H24ClFN6O2S — CID 155478149

IUPACN-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide
SMILESCN1C(=O)C2(CCC(=CC(=O)Nc3cc4cc(-c5cnccc5Cl)c(F)c(N)c4cn3)CC2)N(C)C1=S
InChIInChI=1S/C26H24ClFN6O2S/c1-33-24(36)26(34(2)25(33)37)6-3-14(4-7-26)9-21(35)32-20-11-15-10-16(18-12-30-8-5-19(18)27)22(28)23(29)17(15)13-31-20/h5,8-13H,3-4,6-7,29H2,1-2H3,(H,31,32,35)/b14-9-
InChIKeyWZOFOMSYHILVRP-ZROIWOOFSA-N
MW539.04 g/mol
LogP4.54
Rot. Bonds3

About N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide

N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide (PubChem CID 155478149) has the molecular formula C26H24ClFN6O2S and a molecular weight of 539.04 g/mol. Its IUPAC name is N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide.

Molecular Properties

Compound NameN-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide
PubChem CID155478149
Molecular FormulaC26H24ClFN6O2S
Molecular Weight539.04 g/mol
Exact Mass538.14
IUPAC NameN-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide
SMILESCN1C(=O)C2(CCC(=CC(=O)Nc3cc4cc(-c5cnccc5Cl)c(F)c(N)c4cn3)CC2)N(C)C1=S
InChIInChI=1S/C26H24ClFN6O2S/c1-33-24(36)26(34(2)25(33)37)6-3-14(4-7-26)9-21(35)32-20-11-15-10-16(18-12-30-8-5-19(18)27)22(28)23(29)17(15)13-31-20/h5,8-13H,3-4,6-7,29H2,1-2H3,(H,31,32,35)/b14-9-
InChIKeyWZOFOMSYHILVRP-ZROIWOOFSA-N
XLogP4.54
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.04
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide?
The IUPAC name of N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide (CID 155478149) is N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide.
What is the SMILES notation for N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide?
The canonical SMILES for N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide is CN1C(=O)C2(CCC(=CC(=O)Nc3cc4cc(-c5cnccc5Cl)c(F)c(N)c4cn3)CC2)N(C)C1=S.
What is the InChIKey of N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide?
The InChIKey is WZOFOMSYHILVRP-ZROIWOOFSA-N. The full InChI is InChI=1S/C26H24ClFN6O2S/c1-33-24(36)26(34(2)25(33)37)6-3-14(4-7-26)9-21(35)32-20-11-15-10-16(18-12-30-8-5-19(18)27)22(28)23(29)17(15)13-31-20/h5,8-13H,3-4,6-7,29H2,1-2H3,(H,31,32,35)/b14-9-.
What are the key properties of N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide?
N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide has a molecular weight of 539.04 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide is sourced from PubChem (CID 155478149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).