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

C21H23N7O — CID 123364781

IUPAC4-(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
SMILESCNC(=O)c1cc2ncc(N3CC(C)NC(C)C3)nc2n2c1nc1ccccc12
InChIInChI=1S/C21H23N7O/c1-12-10-27(11-13(2)24-12)18-9-23-16-8-14(21(29)22-3)19-25-15-6-4-5-7-17(15)28(19)20(16)26-18/h4-9,12-13,24H,10-11H2,1-3H3,(H,22,29)
InChIKeyDCWMXJUEGWGRGA-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.98
Rot. Bonds2

About 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

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 (PubChem CID 123364781) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID123364781
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name4-(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
SMILESCNC(=O)c1cc2ncc(N3CC(C)NC(C)C3)nc2n2c1nc1ccccc12
InChIInChI=1S/C21H23N7O/c1-12-10-27(11-13(2)24-12)18-9-23-16-8-14(21(29)22-3)19-25-15-6-4-5-7-17(15)28(19)20(16)26-18/h4-9,12-13,24H,10-11H2,1-3H3,(H,22,29)
InChIKeyDCWMXJUEGWGRGA-UHFFFAOYSA-N
XLogP1.98
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-8-(oxetan-3-ylamino)-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 122523572
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
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
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
2-(3,5-dimethylpiperazin-1-yl)-3-fluoro-N-propan-2-ylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122511370
4-(3,5-dimethylpiperazin-1-yl)-2-methyl-N-(oxetan-3-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122511382
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
2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
CID 122511351
N-methyl-4-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 118509888
4-[(3S,5R)-3,5-dimethylpiperazin-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-carbaldehyde
CID 130436928
(2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
CID 130411809

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1cc2ncc(N3CC(C)NC(C)C3)nc2n2c1nc1ccccc12.
What is the InChIKey of 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?
The InChIKey is DCWMXJUEGWGRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-12-10-27(11-13(2)24-12)18-9-23-16-8-14(21(29)22-3)19-25-15-6-4-5-7-17(15)28(19)20(16)26-18/h4-9,12-13,24H,10-11H2,1-3H3,(H,22,29).
What are the key properties of 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?
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 has a molecular weight of 389.46 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123364781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).