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

C23H19Cl2N5O — CID 121265506

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-(3,4-dichlorophenyl)acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)c(Cl)c5)cc4)c12)CCC3
InChIInChI=1S/C23H19Cl2N5O/c24-17-9-4-13(10-18(17)25)11-20(31)29-14-5-7-15(8-6-14)30-19-3-1-2-16(19)21-22(30)23(26)28-12-27-21/h4-10,12H,1-3,11H2,(H,29,31)(H2,26,27,28)
InChIKeyNSKKXZMZCDOCNN-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.98
Rot. Bonds4

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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)acetamide (PubChem CID 121265506) has the molecular formula C23H19Cl2N5O and a molecular weight of 452.35 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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)acetamide
PubChem CID121265506
Molecular FormulaC23H19Cl2N5O
Molecular Weight452.35 g/mol
Exact Mass451.10
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-(3,4-dichlorophenyl)acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)c(Cl)c5)cc4)c12)CCC3
InChIInChI=1S/C23H19Cl2N5O/c24-17-9-4-13(10-18(17)25)11-20(31)29-14-5-7-15(8-6-14)30-19-3-1-2-16(19)21-22(30)23(26)28-12-27-21/h4-10,12H,1-3,11H2,(H,29,31)(H2,26,27,28)
InChIKeyNSKKXZMZCDOCNN-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 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 with MolForge

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Related Compounds

7,8-Dichloro-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 10071745
7,8-Dichloro-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 10003131
N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)imidazo[4,5-c]pyridin-1-yl]propyl]-2-(4-chlorophenyl)acetamide
CID 44528544
N-[3-[6-[(3,4-dichlorophenyl)methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
CID 137632869
cyclopropyl-[(3R)-3-[[4-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 71584094
N-[2-amino-1-(3-phenylpropyl)benzimidazol-5-yl]-3,4-dichlorobenzamide;hydrochloride
CID 139559922
N-[2-amino-1-(3-phenylpropyl)benzimidazol-5-yl]-3,4-dichlorobenzamide
CID 139559923
N-benzyl-2-[2-(3,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-ethylacetamide
CID 56591526
2-[2-(3,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-ethyl-N-(pyridin-2-ylmethyl)acetamide
CID 56591615
2-[2-(3,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
CID 56591619
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
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

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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)acetamide (CID 121265506) 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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)acetamide is Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)c(Cl)c5)cc4)c12)CCC3.
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-(3,4-dichlorophenyl)acetamide?
The InChIKey is NSKKXZMZCDOCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O/c24-17-9-4-13(10-18(17)25)11-20(31)29-14-5-7-15(8-6-14)30-19-3-1-2-16(19)21-22(30)23(26)28-12-27-21/h4-10,12H,1-3,11H2,(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-(3,4-dichlorophenyl)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-(3,4-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 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 is sourced from PubChem (CID 121265506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).