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

C21H17N7O — CID 171429360

IUPACN,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
SMILESCN(C)C(=O)c1cccc(Nc2nc3cnccc3c3nc4cnccn4c23)c1
InChIInChI=1S/C21H17N7O/c1-27(2)21(29)13-4-3-5-14(10-13)24-20-19-18(15-6-7-22-11-16(15)25-20)26-17-12-23-8-9-28(17)19/h3-12H,1-2H3,(H,24,25)
InChIKeyYCZMFQVNXQSFFJ-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.27
Rot. Bonds3

About 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

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 (PubChem CID 171429360) has the molecular formula C21H17N7O and a molecular weight of 383.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID171429360
Molecular FormulaC21H17N7O
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC NameN,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
SMILESCN(C)C(=O)c1cccc(Nc2nc3cnccc3c3nc4cnccn4c23)c1
InChIInChI=1S/C21H17N7O/c1-27(2)21(29)13-4-3-5-14(10-13)24-20-19-18(15-6-7-22-11-16(15)25-20)26-17-12-23-8-9-28(17)19/h3-12H,1-2H3,(H,24,25)
InChIKeyYCZMFQVNXQSFFJ-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-(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 with MolForge

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Related Compounds

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)phenol
CID 171429372
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,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
3-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid
CID 53003286
3-imidazo[1,2-a]pyrazin-3-yl-N,N-dimethylbenzamide
CID 162626496
methyl 3-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoate
CID 53207862
3-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzoic acid
CID 53207883
3-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzamide
CID 53207762
N,N-dimethyl-3-[(2-pyrazol-1-ylacetyl)amino]benzamide
CID 33366231
3-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]-N-methylbenzamide
CID 53207768
N,N-dimethyl-3-(methylamino)benzamide;ethane
CID 91408702
N,N'-bis[3-(dimethylcarbamoyl)phenyl]butanediamide
CID 17232267

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1cccc(Nc2nc3cnccc3c3nc4cnccn4c23)c1.
What is the InChIKey of 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?
The InChIKey is YCZMFQVNXQSFFJ-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(15-6-7-22-11-16(15)25-20)26-17-12-23-8-9-28(17)19/h3-12H,1-2H3,(H,24,25).
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 171429360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).