N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide

C24H25N7O2S — CID 11102838

IUPACN-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide
SMILESCSc1c2c(nc(NC(=O)Cc3ccc(CC(C)C)cc3)n3nc(-c4ccco4)nc23)nn1C
InChIInChI=1S/C24H25N7O2S/c1-14(2)12-15-7-9-16(10-8-15)13-18(32)25-24-27-21-19(23(34-4)30(3)28-21)22-26-20(29-31(22)24)17-6-5-11-33-17/h5-11,14H,12-13H2,1-4H3,(H,25,27,28,32)
InChIKeyPPKKSLWWZOBHPQ-UHFFFAOYSA-N
MW475.58 g/mol
LogP4.37
Rot. Bonds7

About N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide

N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide (PubChem CID 11102838) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide
PubChem CID11102838
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC NameN-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide
SMILESCSc1c2c(nc(NC(=O)Cc3ccc(CC(C)C)cc3)n3nc(-c4ccco4)nc23)nn1C
InChIInChI=1S/C24H25N7O2S/c1-14(2)12-15-7-9-16(10-8-15)13-18(32)25-24-27-21-19(23(34-4)30(3)28-21)22-26-20(29-31(22)24)17-6-5-11-33-17/h5-11,14H,12-13H2,1-4H3,(H,25,27,28,32)
InChIKeyPPKKSLWWZOBHPQ-UHFFFAOYSA-N
XLogP4.37
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide?
The IUPAC name of N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide (CID 11102838) is N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide?
The canonical SMILES for N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide is CSc1c2c(nc(NC(=O)Cc3ccc(CC(C)C)cc3)n3nc(-c4ccco4)nc23)nn1C.
What is the InChIKey of N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide?
The InChIKey is PPKKSLWWZOBHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-14(2)12-15-7-9-16(10-8-15)13-18(32)25-24-27-21-19(23(34-4)30(3)28-21)22-26-20(29-31(22)24)17-6-5-11-33-17/h5-11,14H,12-13H2,1-4H3,(H,25,27,28,32).
What are the key properties of N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide?
N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide has a molecular weight of 475.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(2-methylpropyl)phenyl]acetamide is sourced from PubChem (CID 11102838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).