1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C21H31N7O2 — CID 162529778

IUPAC1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESC[C@@H]1CNC[C@H](C)N1CCCNc1cccc2c(N3CCC(=O)NC3=O)nn(C)c12
InChIInChI=1S/C21H31N7O2/c1-14-12-22-13-15(2)27(14)10-5-9-23-17-7-4-6-16-19(17)26(3)25-20(16)28-11-8-18(29)24-21(28)30/h4,6-7,14-15,22-23H,5,8-13H2,1-3H3,(H,24,29,30)/t14-,15+
InChIKeyLONWMUCBVDUEEC-GASCZTMLSA-N
MW413.53 g/mol
LogP1.50
Rot. Bonds6

About 1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 162529778) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID162529778
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Name1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESC[C@@H]1CNC[C@H](C)N1CCCNc1cccc2c(N3CCC(=O)NC3=O)nn(C)c12
InChIInChI=1S/C21H31N7O2/c1-14-12-22-13-15(2)27(14)10-5-9-23-17-7-4-6-16-19(17)26(3)25-20(16)28-11-8-18(29)24-21(28)30/h4,6-7,14-15,22-23H,5,8-13H2,1-3H3,(H,24,29,30)/t14-,15+
InChIKeyLONWMUCBVDUEEC-GASCZTMLSA-N
XLogP1.50
TPSA94.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-methyl-7-(piperazin-1-ylmethyl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 176736496
N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-(4-propylpiperazin-1-yl)acetamide
CID 166912146
2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide
CID 166927281
1-[7-(4-ethylpiperazin-1-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171821068
1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde
CID 172630164
1-[7-methyl-1-(oxetan-3-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 170024201
1-(7-fluoro-1-methyl-6-piperazin-1-ylindazol-3-yl)-1,3-diazinane-2,4-dione
CID 162725457
1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(2,5-difluorobenzoyl)amino]-N-[10-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]amino]decyl]piperidine-4-carboxamide
CID 170770840
1-(6-bromo-1-methylpyrazolo[5,4-b]pyridin-3-yl)-1,3-diazinane-2,4-dione
CID 178164160
1-[7-fluoro-1-methyl-6-(1-piperidin-4-ylpiperidin-4-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 177160699
1-[6-(3-hydroxypiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 166471945
3-[1-methyl-7-[[(3R)-piperidin-3-yl]methylamino]indazol-3-yl]piperidine-2,6-dione
CID 170629752

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 162529778) is 1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is C[C@@H]1CNC[C@H](C)N1CCCNc1cccc2c(N3CCC(=O)NC3=O)nn(C)c12.
What is the InChIKey of 1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is LONWMUCBVDUEEC-GASCZTMLSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-14-12-22-13-15(2)27(14)10-5-9-23-17-7-4-6-16-19(17)26(3)25-20(16)28-11-8-18(29)24-21(28)30/h4,6-7,14-15,22-23H,5,8-13H2,1-3H3,(H,24,29,30)/t14-,15+.
What are the key properties of 1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 413.53 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 162529778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).