6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide

C23H22N6O3 — CID 110207138

IUPAC6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)Nc1ncn[nH]1
InChIInChI=1S/C23H22N6O3/c30-19(26-23-24-14-25-27-23)12-2-1-7-13-28-20-15-8-3-4-9-16(15)22(32)29(20)18-11-6-5-10-17(18)21(28)31/h3-6,8-11,14,20H,1-2,7,12-13H2,(H2,24,25,26,27,30)
InChIKeyGZXXOSKVAKUQKS-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.12
Rot. Bonds7

About 6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide

6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide (PubChem CID 110207138) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide.

Molecular Properties

Compound Name6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
PubChem CID110207138
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)Nc1ncn[nH]1
InChIInChI=1S/C23H22N6O3/c30-19(26-23-24-14-25-27-23)12-2-1-7-13-28-20-15-8-3-4-9-16(15)22(32)29(20)18-11-6-5-10-17(18)21(28)31/h3-6,8-11,14,20H,1-2,7,12-13H2,(H2,24,25,26,27,30)
InChIKeyGZXXOSKVAKUQKS-UHFFFAOYSA-N
XLogP3.12
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 99989585
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-imidazol-2-yl)butanamide
CID 127253247
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 99987862
3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-imidazol-2-yl)propanamide
CID 125428315
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide
CID 99993178
6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methylpropyl)hexanamide
CID 91638179
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide
CID 99994661
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide
CID 99994801
N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide
CID 110207880
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide
CID 99994297
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
CID 99987732
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide
CID 99991887

Frequently Asked Questions

What is the IUPAC name of 6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide?
The IUPAC name of 6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide (CID 110207138) is 6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide.
What is the SMILES notation for 6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide?
The canonical SMILES for 6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide is O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)Nc1ncn[nH]1.
What is the InChIKey of 6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide?
The InChIKey is GZXXOSKVAKUQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c30-19(26-23-24-14-25-27-23)12-2-1-7-13-28-20-15-8-3-4-9-16(15)22(32)29(20)18-11-6-5-10-17(18)21(28)31/h3-6,8-11,14,20H,1-2,7,12-13H2,(H2,24,25,26,27,30).
What are the key properties of 6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide?
6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide has a molecular weight of 430.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide is sourced from PubChem (CID 110207138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).