N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide

C21H17N7O — CID 170925128

IUPACN,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide
SMILESCN(C)C(=O)c1cccc(Nc2nc3ccncc3c3nc4ccncn4c23)c1
InChIInChI=1S/C21H17N7O/c1-27(2)21(29)13-4-3-5-14(10-13)24-20-19-18(15-11-22-8-6-16(15)25-20)26-17-7-9-23-12-28(17)19/h3-12H,1-2H3,(H,24,25)
InChIKeyRNUKBPUBHRWETK-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.27
Rot. Bonds3

About N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide

N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide (PubChem CID 170925128) has the molecular formula C21H17N7O and a molecular weight of 383.42 g/mol. Its IUPAC name is N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide
PubChem CID170925128
Molecular FormulaC21H17N7O
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC NameN,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide
SMILESCN(C)C(=O)c1cccc(Nc2nc3ccncc3c3nc4ccncn4c23)c1
InChIInChI=1S/C21H17N7O/c1-27(2)21(29)13-4-3-5-14(10-13)24-20-19-18(15-11-22-8-6-16(15)25-20)26-17-7-9-23-12-28(17)19/h3-12H,1-2H3,(H,24,25)
InChIKeyRNUKBPUBHRWETK-UHFFFAOYSA-N
XLogP3.27
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide with MolForge

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Related Compounds

N,N-dimethyl-3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide
CID 171429360
N,N-dimethyl-3-(5,9,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-ylamino)benzamide
CID 170687365
N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine
CID 171440220
4-[3-(dimethylamino)anilino]-2H-pyrazolo[4,3-c][1,6]naphthyridine-3-carboxylic acid
CID 171740070
4-(3-methylanilino)-2H-pyrazolo[4,3-c][1,6]naphthyridine-3-carboxylic acid
CID 171740069
4-(3-chloroanilino)-2H-pyrazolo[4,3-c][1,6]naphthyridine-3-carboxylic acid
CID 171740048
6-[3-(dimethylamino)anilino]-7H-pyrrolo[2,3-c][1,6]naphthyridine-8-carboxylic acid
CID 170687497
N-[3-(dimethylcarbamoyl)phenyl]-1H-pyrazole-4-carboxamide
CID 60786152
N,N-dimethyl-3-(methylamino)benzamide;ethane
CID 91408702
N,N-dimethylpyridine-3-carboxamide;hydrogen peroxide
CID 174921681
N,N'-bis[3-(dimethylcarbamoyl)phenyl]butanediamide
CID 17232267
5-(3-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942443

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide?
The IUPAC name of N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide (CID 170925128) is N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide.
What is the SMILES notation for N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide?
The canonical SMILES for N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide is CN(C)C(=O)c1cccc(Nc2nc3ccncc3c3nc4ccncn4c23)c1.
What is the InChIKey of N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide?
The InChIKey is RNUKBPUBHRWETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O/c1-27(2)21(29)13-4-3-5-14(10-13)24-20-19-18(15-11-22-8-6-16(15)25-20)26-17-7-9-23-12-28(17)19/h3-12H,1-2H3,(H,24,25).
What are the key properties of N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide?
N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide has a molecular weight of 383.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)benzamide is sourced from PubChem (CID 170925128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).