2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide

C22H21N3O5S — CID 125432791

IUPAC2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H21N3O5S/c26-19(23-11-14-9-10-31(29,30)13-14)12-24-20-15-5-1-2-6-16(15)22(28)25(20)18-8-4-3-7-17(18)21(24)27/h1-8,14,20H,9-13H2,(H,23,26)/t14-,20-/m1/s1
InChIKeyKOFAQLCNPADDLU-JLTOFOAXSA-N
MW439.49 g/mol
LogP1.35
Rot. Bonds4

About 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide

2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide (PubChem CID 125432791) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
PubChem CID125432791
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H21N3O5S/c26-19(23-11-14-9-10-31(29,30)13-14)12-24-20-15-5-1-2-6-16(15)22(28)25(20)18-8-4-3-7-17(18)21(24)27/h1-8,14,20H,9-13H2,(H,23,26)/t14-,20-/m1/s1
InChIKeyKOFAQLCNPADDLU-JLTOFOAXSA-N
XLogP1.35
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide with MolForge

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Related Compounds

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
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 128962883
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylacetamide
CID 91638164
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid
CID 99963175
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
1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325127
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
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
3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid
CID 42507417
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
2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 124865663

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The IUPAC name of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide (CID 125432791) is 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The canonical SMILES for 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide is O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NC[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The InChIKey is KOFAQLCNPADDLU-JLTOFOAXSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-19(23-11-14-9-10-31(29,30)13-14)12-24-20-15-5-1-2-6-16(15)22(28)25(20)18-8-4-3-7-17(18)21(24)27/h1-8,14,20H,9-13H2,(H,23,26)/t14-,20-/m1/s1.
What are the key properties of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide has a molecular weight of 439.49 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide is sourced from PubChem (CID 125432791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).