3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid

C18H14N2O4 — CID 42507417

IUPAC3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12
InChIInChI=1S/C18H14N2O4/c21-15(22)9-10-19-16-11-5-1-2-6-12(11)18(24)20(16)14-8-4-3-7-13(14)17(19)23/h1-8,16H,9-10H2,(H,21,22)/t16-/m1/s1
InChIKeyKAWOUENTKWFZLX-MRXNPFEDSA-N
MW322.32 g/mol
LogP2.28
Rot. Bonds3

About 3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid

3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid (PubChem CID 42507417) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid
PubChem CID42507417
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12
InChIInChI=1S/C18H14N2O4/c21-15(22)9-10-19-16-11-5-1-2-6-12(11)18(24)20(16)14-8-4-3-7-13(14)17(19)23/h1-8,16H,9-10H2,(H,21,22)/t16-/m1/s1
InChIKeyKAWOUENTKWFZLX-MRXNPFEDSA-N
XLogP2.28
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid
CID 99963175
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
CID 99987732
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide
CID 99993178
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]-N-(1H-imidazol-2-yl)propanamide
CID 125428315
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-(2-methylpropyl)butanamide
CID 91636724
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 91636919
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid?
The IUPAC name of 3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid (CID 42507417) is 3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid.
What is the SMILES notation for 3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid?
The canonical SMILES for 3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12.
What is the InChIKey of 3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid?
The InChIKey is KAWOUENTKWFZLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-15(22)9-10-19-16-11-5-1-2-6-12(11)18(24)20(16)14-8-4-3-7-13(14)17(19)23/h1-8,16H,9-10H2,(H,21,22)/t16-/m1/s1.
What are the key properties of 3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid?
3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid is sourced from PubChem (CID 42507417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).