4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene

C20H22N6 — CID 139357378

IUPAC4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene
SMILESCc1ccc2nc(N3CCCN(C)CC3)c3nc4ccccc4n3c2n1
InChIInChI=1S/C20H22N6/c1-14-8-9-16-18(21-14)26-17-7-4-3-6-15(17)22-20(26)19(23-16)25-11-5-10-24(2)12-13-25/h3-4,6-9H,5,10-13H2,1-2H3
InChIKeyJDSGJQDRBJUFFI-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.88
Rot. Bonds1

About 4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene

4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene (PubChem CID 139357378) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene.

Molecular Properties

Compound Name4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene
PubChem CID139357378
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene
SMILESCc1ccc2nc(N3CCCN(C)CC3)c3nc4ccccc4n3c2n1
InChIInChI=1S/C20H22N6/c1-14-8-9-16-18(21-14)26-17-7-4-3-6-15(17)22-20(26)19(23-16)25-11-5-10-24(2)12-13-25/h3-4,6-9H,5,10-13H2,1-2H3
InChIKeyJDSGJQDRBJUFFI-UHFFFAOYSA-N
XLogP2.88
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene with MolForge

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Related Compounds

7-(4-methylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 19978038
8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)imidazo[1,2-a]quinoxaline
CID 58475383
8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122523591
N-methyl-4-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 118509888
N-methoxy-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 118509929
1-(4-fluorophenyl)-4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 838791
1-benzyl-3-(4-methylpiperazin-1-yl)quinoxalin-2-one
CID 67481732
4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile
CID 118509916
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
[5-(dimethylamino)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(methylamino)methanol
CID 140924232
2-bromo-3-(4-methylpiperazin-1-yl)quinoxaline
CID 71662745
11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 662001

Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene?
The IUPAC name of 4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene (CID 139357378) is 4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene.
What is the SMILES notation for 4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene?
The canonical SMILES for 4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene is Cc1ccc2nc(N3CCCN(C)CC3)c3nc4ccccc4n3c2n1.
What is the InChIKey of 4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene?
The InChIKey is JDSGJQDRBJUFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c1-14-8-9-16-18(21-14)26-17-7-4-3-6-15(17)22-20(26)19(23-16)25-11-5-10-24(2)12-13-25/h3-4,6-9H,5,10-13H2,1-2H3.
What are the key properties of 4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene?
4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene has a molecular weight of 346.44 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene is sourced from PubChem (CID 139357378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).