N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide

C24H22BrN5O2 — CID 121265723

IUPACN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1Br
InChIInChI=1S/C24H22BrN5O2/c1-32-20-10-5-14(11-18(20)25)12-21(31)29-15-6-8-16(9-7-15)30-19-4-2-3-17(19)22-23(30)24(26)28-13-27-22/h5-11,13H,2-4,12H2,1H3,(H,29,31)(H2,26,27,28)
InChIKeyYNLHBHQEPKZKOO-UHFFFAOYSA-N
MW492.38 g/mol
LogP4.44
Rot. Bonds5

About N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide (PubChem CID 121265723) has the molecular formula C24H22BrN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide
PubChem CID121265723
Molecular FormulaC24H22BrN5O2
Molecular Weight492.38 g/mol
Exact Mass491.10
IUPAC NameN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1Br
InChIInChI=1S/C24H22BrN5O2/c1-32-20-10-5-14(11-18(20)25)12-21(31)29-15-6-8-16(9-7-15)30-19-4-2-3-17(19)22-23(30)24(26)28-13-27-22/h5-11,13H,2-4,12H2,1H3,(H,29,31)(H2,26,27,28)
InChIKeyYNLHBHQEPKZKOO-UHFFFAOYSA-N
XLogP4.44
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide?
The IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide (CID 121265723) is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide?
The canonical SMILES for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1Br.
What is the InChIKey of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide?
The InChIKey is YNLHBHQEPKZKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O2/c1-32-20-10-5-14(11-18(20)25)12-21(31)29-15-6-8-16(9-7-15)30-19-4-2-3-17(19)22-23(30)24(26)28-13-27-22/h5-11,13H,2-4,12H2,1H3,(H,29,31)(H2,26,27,28).
What are the key properties of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide?
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide has a molecular weight of 492.38 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3-bromo-4-methoxyphenyl)acetamide is sourced from PubChem (CID 121265723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).