3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione

C21H26N6O3 — CID 130182221

IUPAC3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione
SMILESO=C1c2cccnc2C(=O)c2c1nnn2CCCN1CCN(CC2CCCO2)CC1
InChIInChI=1S/C21H26N6O3/c28-20-16-5-1-6-22-17(16)21(29)19-18(20)23-24-27(19)8-3-7-25-9-11-26(12-10-25)14-15-4-2-13-30-15/h1,5-6,15H,2-4,7-14H2
InChIKeyUHFCQDRKAIIPPQ-UHFFFAOYSA-N
MW410.48 g/mol
LogP0.64
Rot. Bonds6

About 3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione

3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione (PubChem CID 130182221) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione.

Molecular Properties

Compound Name3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione
PubChem CID130182221
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione
SMILESO=C1c2cccnc2C(=O)c2c1nnn2CCCN1CCN(CC2CCCO2)CC1
InChIInChI=1S/C21H26N6O3/c28-20-16-5-1-6-22-17(16)21(29)19-18(20)23-24-27(19)8-3-7-25-9-11-26(12-10-25)14-15-4-2-13-30-15/h1,5-6,15H,2-4,7-14H2
InChIKeyUHFCQDRKAIIPPQ-UHFFFAOYSA-N
XLogP0.64
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione with MolForge

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Related Compounds

2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione
CID 130182251
[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9209032
3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-amine
CID 16768404
1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indole-3-carboxamide
CID 143503064
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentan-1-amine
CID 43253069
4-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 47014446
2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanol
CID 94190741
3-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 42907612
1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine
CID 9289045
1-[2-(3-ethoxyphenoxy)ethyl]-4-(oxolan-2-ylmethyl)piperazine
CID 50956772
N-[4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 77403363

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione?
The IUPAC name of 3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione (CID 130182221) is 3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione.
What is the SMILES notation for 3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione?
The canonical SMILES for 3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione is O=C1c2cccnc2C(=O)c2c1nnn2CCCN1CCN(CC2CCCO2)CC1.
What is the InChIKey of 3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione?
The InChIKey is UHFCQDRKAIIPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c28-20-16-5-1-6-22-17(16)21(29)19-18(20)23-24-27(19)8-3-7-25-9-11-26(12-10-25)14-15-4-2-13-30-15/h1,5-6,15H,2-4,7-14H2.
What are the key properties of 3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione?
3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione has a molecular weight of 410.48 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione is sourced from PubChem (CID 130182221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).