2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide

C26H22N6O3 — CID 99992321

IUPAC2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCCc1nnc2ccccn12
InChIInChI=1S/C26H22N6O3/c33-23(27-14-7-13-22-29-28-21-12-5-6-15-30(21)22)16-31-24-17-8-1-2-9-18(17)26(35)32(24)20-11-4-3-10-19(20)25(31)34/h1-6,8-12,15,24H,7,13-14,16H2,(H,27,33)/t24-/m0/s1
InChIKeyFJRFGKNOKFIMAZ-DEOSSOPVSA-N
MW466.50 g/mol
LogP2.59
Rot. Bonds6

About 2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide

2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide (PubChem CID 99992321) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
PubChem CID99992321
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCCc1nnc2ccccn12
InChIInChI=1S/C26H22N6O3/c33-23(27-14-7-13-22-29-28-21-12-5-6-15-30(21)22)16-31-24-17-8-1-2-9-18(17)26(35)32(24)20-11-4-3-10-19(20)25(31)34/h1-6,8-12,15,24H,7,13-14,16H2,(H,27,33)/t24-/m0/s1
InChIKeyFJRFGKNOKFIMAZ-DEOSSOPVSA-N
XLogP2.59
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide with MolForge

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Related Compounds

2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 128962883
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide
CID 99996258
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 99994880
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylacetamide
CID 91638164
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide
CID 127253069
2-(4-ethylpiperazin-1-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 131926706
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 125432791
2-(4-methyl-1-oxophthalazin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 91772735
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 125433388
4-(2-acetylhydrazinyl)-4-oxo-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 91947749
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 125429867
2,6-dichloro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 91947806

Frequently Asked Questions

What is the IUPAC name of 2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
The IUPAC name of 2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide (CID 99992321) is 2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide.
What is the SMILES notation for 2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
The canonical SMILES for 2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide is O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCCc1nnc2ccccn12.
What is the InChIKey of 2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
The InChIKey is FJRFGKNOKFIMAZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22N6O3/c33-23(27-14-7-13-22-29-28-21-12-5-6-15-30(21)22)16-31-24-17-8-1-2-9-18(17)26(35)32(24)20-11-4-3-10-19(20)25(31)34/h1-6,8-12,15,24H,7,13-14,16H2,(H,27,33)/t24-/m0/s1.
What are the key properties of 2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide has a molecular weight of 466.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide is sourced from PubChem (CID 99992321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).