2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide

C26H21N3O7 — CID 99984221

IUPAC2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)[C@H]21
InChIInChI=1S/C26H21N3O7/c1-33-19-10-8-16-22(23(19)34-2)26(32)29-17-6-4-3-5-15(17)25(31)28(24(16)29)12-21(30)27-14-7-9-18-20(11-14)36-13-35-18/h3-11,24H,12-13H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyLFIIHNGTEZAKKH-DEOSSOPVSA-N
MW487.47 g/mol
LogP3.19
Rot. Bonds5

About 2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide

2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 99984221) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is 2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID99984221
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)[C@H]21
InChIInChI=1S/C26H21N3O7/c1-33-19-10-8-16-22(23(19)34-2)26(32)29-17-6-4-3-5-15(17)25(31)28(24(16)29)12-21(30)27-14-7-9-18-20(11-14)36-13-35-18/h3-11,24H,12-13H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyLFIIHNGTEZAKKH-DEOSSOPVSA-N
XLogP3.19
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 127254521
2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 99993655
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-pyridin-2-ylacetamide
CID 102565073
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
CID 91636968
methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate
CID 91637627
2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide
CID 99987284
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-imidazol-2-yl)acetamide
CID 127253425
N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide
CID 127255076
3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide
CID 99995738
2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 99986977
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide
CID 127253520
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 91636652

Frequently Asked Questions

What is the IUPAC name of 2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 99984221) is 2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)[C@H]21.
What is the InChIKey of 2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is LFIIHNGTEZAKKH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-33-19-10-8-16-22(23(19)34-2)26(32)29-17-6-4-3-5-15(17)25(31)28(24(16)29)12-21(30)27-14-7-9-18-20(11-14)36-13-35-18/h3-11,24H,12-13H2,1-2H3,(H,27,30)/t24-/m0/s1.
What are the key properties of 2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 487.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 99984221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).