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

C24H28N8O2 — CID 122523572

IUPAC4-[(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
SMILESCNC(=O)c1c(NC2COC2)c2ncc(N3C[C@@H](C)N[C@@H](C)C3)nc2n2c1nc1ccccc12
InChIInChI=1S/C24H28N8O2/c1-13-9-31(10-14(2)27-13)18-8-26-21-20(28-15-11-34-12-15)19(24(33)25-3)22-29-16-6-4-5-7-17(16)32(22)23(21)30-18/h4-8,13-15,27-28H,9-12H2,1-3H3,(H,25,33)/t13-,14+
InChIKeyCDZNQLOCVVBZMO-OKILXGFUSA-N
MW460.54 g/mol
LogP1.79
Rot. Bonds4

About 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

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 (PubChem CID 122523572) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID122523572
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name4-[(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
SMILESCNC(=O)c1c(NC2COC2)c2ncc(N3C[C@@H](C)N[C@@H](C)C3)nc2n2c1nc1ccccc12
InChIInChI=1S/C24H28N8O2/c1-13-9-31(10-14(2)27-13)18-8-26-21-20(28-15-11-34-12-15)19(24(33)25-3)22-29-16-6-4-5-7-17(16)32(22)23(21)30-18/h4-8,13-15,27-28H,9-12H2,1-3H3,(H,25,33)/t13-,14+
InChIKeyCDZNQLOCVVBZMO-OKILXGFUSA-N
XLogP1.79
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
5-(cyclopropylamino)-2-(3,5-dimethylpiperazin-1-yl)-N-methylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;5-(cyclopropylamino)-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;N-cyclopropyl-2-[(3R)-3,5-dimethylpiperazin-1-yl]-5-(methylamino)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;N-cyclopropyl-2-(3,5-dimethylpiperazin-1-yl)-5-(propan-2-ylamino)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;5-(ethylamino)-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;N-methyl-5-(methylamino)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 162281753
4-(3,5-dimethylpiperazin-1-yl)-2-methyl-N-(oxetan-3-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122511382
5-(cyclopropylamino)-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122523542
5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-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 122523581
(3,5-dimethylpiperazin-1-yl)-[5-(methylamino)benzimidazolo[1,2-a][1,6]naphthyridin-6-yl]methanone
CID 122523593
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
8-(cyclopropylamino)-N-[2-(dimethylamino)ethyl]-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 122523613
2-(3,5-dimethylpiperazin-1-yl)-3-fluoro-N-propan-2-ylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122511370
2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
CID 122511351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1c(NC2COC2)c2ncc(N3C[C@@H](C)N[C@@H](C)C3)nc2n2c1nc1ccccc12.
What is the InChIKey of 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?
The InChIKey is CDZNQLOCVVBZMO-OKILXGFUSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-13-9-31(10-14(2)27-13)18-8-26-21-20(28-15-11-34-12-15)19(24(33)25-3)22-29-16-6-4-5-7-17(16)32(22)23(21)30-18/h4-8,13-15,27-28H,9-12H2,1-3H3,(H,25,33)/t13-,14+.
What are the key properties of 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?
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 has a molecular weight of 460.54 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122523572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).