trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium

C20H24N7O+ — CID 122676797

IUPACtrimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium
SMILESCNC(=O)c1cc2ncc(NCC[N+](C)(C)C)nc2n2c1nc1ccccc12
InChIInChI=1S/C20H23N7O/c1-21-20(28)13-11-15-19(25-17(12-23-15)22-9-10-27(2,3)4)26-16-8-6-5-7-14(16)24-18(13)26/h5-8,11-12H,9-10H2,1-4H3,(H-,21,22,24,25,28)/p+1
InChIKeyASVXIKKGOCIZHY-UHFFFAOYSA-O
MW378.46 g/mol
LogP1.91
Rot. Bonds5

About trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium

trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium (PubChem CID 122676797) has the molecular formula C20H24N7O+ and a molecular weight of 378.46 g/mol. Its IUPAC name is trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium
PubChem CID122676797
Molecular FormulaC20H24N7O+
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC Nametrimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium
SMILESCNC(=O)c1cc2ncc(NCC[N+](C)(C)C)nc2n2c1nc1ccccc12
InChIInChI=1S/C20H23N7O/c1-21-20(28)13-11-15-19(25-17(12-23-15)22-9-10-27(2,3)4)26-16-8-6-5-7-14(16)24-18(13)26/h5-8,11-12H,9-10H2,1-4H3,(H-,21,22,24,25,28)/p+1
InChIKeyASVXIKKGOCIZHY-UHFFFAOYSA-O
XLogP1.91
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium with MolForge

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Related Compounds

4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122676795
4-(3,5-dimethylpiperazin-1-yl)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 123364781
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122676792
N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122523487
N-methyl-4-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 118509888
3-fluoro-N-(1-methylpiperidin-4-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 118509931
5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-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 122523601
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122523516
4-[2-(dimethylamino)ethylamino]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one
CID 139357347
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
4-[4-(2-methoxyethyl)piperazin-1-yl]-N-propan-2-ylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122511305
4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile;4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-propan-2-ylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 159688378

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium (CID 122676797) is trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium is CNC(=O)c1cc2ncc(NCC[N+](C)(C)C)nc2n2c1nc1ccccc12.
What is the InChIKey of trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium?
The InChIKey is ASVXIKKGOCIZHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N7O/c1-21-20(28)13-11-15-19(25-17(12-23-15)22-9-10-27(2,3)4)26-16-8-6-5-7-14(16)24-18(13)26/h5-8,11-12H,9-10H2,1-4H3,(H-,21,22,24,25,28)/p+1.
What are the key properties of trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium?
trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium has a molecular weight of 378.46 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[9-(methylcarbamoyl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl]amino]ethyl]azanium is sourced from PubChem (CID 122676797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).