3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide

C20H16N6O3 — CID 99989585

IUPAC3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ncn[nH]1
InChIInChI=1S/C20H16N6O3/c27-16(23-20-21-11-22-24-20)9-10-25-17-12-5-1-2-6-13(12)19(29)26(17)15-8-4-3-7-14(15)18(25)28/h1-8,11,17H,9-10H2,(H2,21,22,23,24,27)/t17-/m0/s1
InChIKeyWBRYIOQHSNJELY-KRWDZBQOSA-N
MW388.39 g/mol
LogP1.95
Rot. Bonds4

About 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide

3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 99989585) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID99989585
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ncn[nH]1
InChIInChI=1S/C20H16N6O3/c27-16(23-20-21-11-22-24-20)9-10-25-17-12-5-1-2-6-13(12)19(29)26(17)15-8-4-3-7-14(15)18(25)28/h1-8,11,17H,9-10H2,(H2,21,22,23,24,27)/t17-/m0/s1
InChIKeyWBRYIOQHSNJELY-KRWDZBQOSA-N
XLogP1.95
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
CID 110207138
3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-imidazol-2-yl)propanamide
CID 125428315
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-imidazol-2-yl)butanamide
CID 127253247
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide
CID 128962924
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide
CID 99993634
3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid
CID 42507417
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 99987862
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
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide
CID 125428524
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide
CID 91638134
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide
CID 125433551
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
CID 99987732

Frequently Asked Questions

What is the IUPAC name of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 99989585) is 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide is O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ncn[nH]1.
What is the InChIKey of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is WBRYIOQHSNJELY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16N6O3/c27-16(23-20-21-11-22-24-20)9-10-25-17-12-5-1-2-6-13(12)19(29)26(17)15-8-4-3-7-14(15)18(25)28/h1-8,11,17H,9-10H2,(H2,21,22,23,24,27)/t17-/m0/s1.
What are the key properties of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide?
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 388.39 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 99989585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).