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

C23H19Cl2N5O — CID 121265522

IUPAC2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(Cl)c(Cl)c5)cc4)c12)CCC3
InChIInChI=1S/C23H19Cl2N5O/c24-17-9-6-14(11-18(17)25)29-20(31)10-13-4-7-15(8-5-13)30-19-3-1-2-16(19)21-22(30)23(26)28-12-27-21/h4-9,11-12H,1-3,10H2,(H,29,31)(H2,26,27,28)
InChIKeySEPXWCACIOXTBL-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.98
Rot. Bonds4

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

2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 121265522) has the molecular formula C23H19Cl2N5O and a molecular weight of 452.35 g/mol. Its IUPAC name is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID121265522
Molecular FormulaC23H19Cl2N5O
Molecular Weight452.35 g/mol
Exact Mass451.10
IUPAC Name2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(Cl)c(Cl)c5)cc4)c12)CCC3
InChIInChI=1S/C23H19Cl2N5O/c24-17-9-6-14(11-18(17)25)29-20(31)10-13-4-7-15(8-5-13)30-19-3-1-2-16(19)21-22(30)23(26)28-12-27-21/h4-9,11-12H,1-3,10H2,(H,29,31)(H2,26,27,28)
InChIKeySEPXWCACIOXTBL-UHFFFAOYSA-N
XLogP4.98
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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7,8-Dichloro-1-methyl-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
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US9187480, N-{1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]piperidin-4-yl}-2-cyclopentylacetamide
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CID 44409285
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-(4-fluorophenyl)acetamide
CID 121265502
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-(3,4-dichlorophenyl)acetamide
CID 121265506
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 121265521
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-(2-fluoro-5-methylphenyl)acetamide
CID 121265569
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide
CID 121265595

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide (CID 121265522) is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide is Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(Cl)c(Cl)c5)cc4)c12)CCC3.
What is the InChIKey of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is SEPXWCACIOXTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O/c24-17-9-6-14(11-18(17)25)29-20(31)10-13-4-7-15(8-5-13)30-19-3-1-2-16(19)21-22(30)23(26)28-12-27-21/h4-9,11-12H,1-3,10H2,(H,29,31)(H2,26,27,28).
What are the key properties of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide?
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 452.35 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 121265522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).