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

C17H12N2O4 — CID 99963175

IUPAC2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12
InChIInChI=1S/C17H12N2O4/c20-14(21)9-18-15-10-5-1-2-6-11(10)17(23)19(15)13-8-4-3-7-12(13)16(18)22/h1-8,15H,9H2,(H,20,21)/t15-/m1/s1
InChIKeyHNTOTWWKNIDZSN-OAHLLOKOSA-N
MW308.29 g/mol
LogP1.89
Rot. Bonds2

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

2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid (PubChem CID 99963175) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid
PubChem CID99963175
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12
InChIInChI=1S/C17H12N2O4/c20-14(21)9-18-15-10-5-1-2-6-11(10)17(23)19(15)13-8-4-3-7-12(13)16(18)22/h1-8,15H,9H2,(H,20,21)/t15-/m1/s1
InChIKeyHNTOTWWKNIDZSN-OAHLLOKOSA-N
XLogP1.89
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid
CID 42507417
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylacetamide
CID 91638164
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
CID 91636968
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 128962883
(6aR)-6-[(4-chlorophenyl)methyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 139181842
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 99994880
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-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 125432791
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
CID 99987732
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide
CID 127255333
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide
CID 99993178
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide
CID 163068967

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid?
The IUPAC name of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid (CID 99963175) is 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid.
What is the SMILES notation for 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid?
The canonical SMILES for 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid is O=C(O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12.
What is the InChIKey of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid?
The InChIKey is HNTOTWWKNIDZSN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-14(21)9-18-15-10-5-1-2-6-11(10)17(23)19(15)13-8-4-3-7-12(13)16(18)22/h1-8,15H,9H2,(H,20,21)/t15-/m1/s1.
What are the key properties of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid?
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid has a molecular weight of 308.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid is sourced from PubChem (CID 99963175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).