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

C20H20N6O — CID 130436928

IUPAC4-[(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
SMILESC[C@@H]1CN(c2ncc3cc(C=O)c4nc5ccccc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C20H20N6O/c1-12-9-25(10-13(2)22-12)20-21-8-14-7-15(11-27)19-23-16-5-3-4-6-17(16)26(19)18(14)24-20/h3-8,11-13,22H,9-10H2,1-2H3/t12-,13+
InChIKeyGIPASJWMBYKSAU-BETUJISGSA-N
MW360.42 g/mol
LogP2.43
Rot. Bonds2

About 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

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 (PubChem CID 130436928) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID130436928
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name4-[(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
SMILESC[C@@H]1CN(c2ncc3cc(C=O)c4nc5ccccc5n4c3n2)C[C@H](C)N1
InChIInChI=1S/C20H20N6O/c1-12-9-25(10-13(2)22-12)20-21-8-14-7-15(11-27)19-23-16-5-3-4-6-17(16)26(19)18(14)24-20/h3-8,11-13,22H,9-10H2,1-2H3/t12-,13+
InChIKeyGIPASJWMBYKSAU-BETUJISGSA-N
XLogP2.43
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dimethylpiperazin-1-yl)quinazoline
CID 22636321
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
2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
CID 122511351
(2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
CID 130411809
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
benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylic acid;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 159897335
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
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
(3,5-dimethylpiperazin-1-yl)-[5-(methylamino)benzimidazolo[1,2-a][1,6]naphthyridin-6-yl]methanone
CID 122523593

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2ncc3cc(C=O)c4nc5ccccc5n4c3n2)C[C@H](C)N1.
What is the InChIKey of 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?
The InChIKey is GIPASJWMBYKSAU-BETUJISGSA-N. The full InChI is InChI=1S/C20H20N6O/c1-12-9-25(10-13(2)22-12)20-21-8-14-7-15(11-27)19-23-16-5-3-4-6-17(16)26(19)18(14)24-20/h3-8,11-13,22H,9-10H2,1-2H3/t12-,13+.
What are the key properties of 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?
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 has a molecular weight of 360.42 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130436928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).