2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C24H25N3O6 — CID 99986977

IUPAC2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@@H]3CCCO3)[C@@H]21
InChIInChI=1S/C24H25N3O6/c1-31-18-10-9-16-20(21(18)32-2)24(30)27-17-8-4-3-7-15(17)23(29)26(22(16)27)13-19(28)25-12-14-6-5-11-33-14/h3-4,7-10,14,22H,5-6,11-13H2,1-2H3,(H,25,28)/t14-,22+/m0/s1
InChIKeyZXMQUSYWPJYXBQ-RCDICMHDSA-N
MW451.48 g/mol
LogP2.11
Rot. Bonds6

About 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 99986977) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID99986977
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@@H]3CCCO3)[C@@H]21
InChIInChI=1S/C24H25N3O6/c1-31-18-10-9-16-20(21(18)32-2)24(30)27-17-8-4-3-7-15(17)23(29)26(22(16)27)13-19(28)25-12-14-6-5-11-33-14/h3-4,7-10,14,22H,5-6,11-13H2,1-2H3,(H,25,28)/t14-,22+/m0/s1
InChIKeyZXMQUSYWPJYXBQ-RCDICMHDSA-N
XLogP2.11
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

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-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide
CID 99992613
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
CID 91636968
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
3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 124679865
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 127254521
3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide
CID 91637376
2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 99993655
3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-benzylpropanamide
CID 99995857
4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
CID 91637645
9,10-dimethoxy-6-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)ethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 127253600

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 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) is 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@@H]3CCCO3)[C@@H]21.
What is the InChIKey of 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is ZXMQUSYWPJYXBQ-RCDICMHDSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-31-18-10-9-16-20(21(18)32-2)24(30)27-17-8-4-3-7-15(17)23(29)26(22(16)27)13-19(28)25-12-14-6-5-11-33-14/h3-4,7-10,14,22H,5-6,11-13H2,1-2H3,(H,25,28)/t14-,22+/m0/s1.
What are the key properties of 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 451.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 99986977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).