N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide

C17H16N8O — CID 71671238

IUPACN,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide
SMILESCc1nn2c(nnc3c(=O)n(/N=C/N(C)C)cnc32)c1-c1ccccc1
InChIInChI=1S/C17H16N8O/c1-11-13(12-7-5-4-6-8-12)15-21-20-14-16(25(15)22-11)18-9-24(17(14)26)19-10-23(2)3/h4-10H,1-3H3/b19-10+
InChIKeyRGAGYMCUDMKIJT-VXLYETTFSA-N
MW348.37 g/mol
LogP1.16
Rot. Bonds3

About N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide

N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide (PubChem CID 71671238) has the molecular formula C17H16N8O and a molecular weight of 348.37 g/mol. Its IUPAC name is N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide
PubChem CID71671238
Molecular FormulaC17H16N8O
Molecular Weight348.37 g/mol
Exact Mass348.14
IUPAC NameN,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide
SMILESCc1nn2c(nnc3c(=O)n(/N=C/N(C)C)cnc32)c1-c1ccccc1
InChIInChI=1S/C17H16N8O/c1-11-13(12-7-5-4-6-8-12)15-21-20-14-16(25(15)22-11)18-9-24(17(14)26)19-10-23(2)3/h4-10H,1-3H3/b19-10+
InChIKeyRGAGYMCUDMKIJT-VXLYETTFSA-N
XLogP1.16
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide with MolForge

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Related Compounds

11-cyclohexyl-4-methyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496590
11-[(4-methoxyphenyl)methyl]-4-methyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496542
4,12-dimethyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 139214611
2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid
CID 66496927
5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 39347254
5-(4-fluorophenyl)-4-methyl-11-(pyridin-3-ylmethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496850
3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 9214185
4-amino-7-methyl-8-phenylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
CID 102128230
11-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496943
4-(methoxymethyl)-11-pentyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496568
4-ethyl-11-(3-methoxypropyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496720
2,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 6946048

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide?
The IUPAC name of N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide (CID 71671238) is N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide is Cc1nn2c(nnc3c(=O)n(/N=C/N(C)C)cnc32)c1-c1ccccc1.
What is the InChIKey of N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide?
The InChIKey is RGAGYMCUDMKIJT-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16N8O/c1-11-13(12-7-5-4-6-8-12)15-21-20-14-16(25(15)22-11)18-9-24(17(14)26)19-10-23(2)3/h4-10H,1-3H3/b19-10+.
What are the key properties of N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide?
N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide has a molecular weight of 348.37 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)methanimidamide is sourced from PubChem (CID 71671238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).