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

C28H25N3O6 — CID 127255076

IUPACN-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccc(C(C)=O)c3)C21
InChIInChI=1S/C28H25N3O6/c1-16(32)17-7-6-8-18(15-17)29-23(33)13-14-30-26-20-11-12-22(36-2)25(37-3)24(20)28(35)31(26)21-10-5-4-9-19(21)27(30)34/h4-12,15,26H,13-14H2,1-3H3,(H,29,33)
InChIKeyUGUGDBXGPDLVDC-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.05
Rot. Bonds7

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

N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide (PubChem CID 127255076) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide
PubChem CID127255076
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC NameN-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccc(C(C)=O)c3)C21
InChIInChI=1S/C28H25N3O6/c1-16(32)17-7-6-8-18(15-17)29-23(33)13-14-30-26-20-11-12-22(36-2)25(37-3)24(20)28(35)31(26)21-10-5-4-9-19(21)27(30)34/h4-12,15,26H,13-14H2,1-3H3,(H,29,33)
InChIKeyUGUGDBXGPDLVDC-UHFFFAOYSA-N
XLogP4.05
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide
CID 99995738
3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide
CID 91637376
3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-benzylpropanamide
CID 99995857
3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 99985149
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
4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
CID 91637645
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 127254521
9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 127252859
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
CID 91636968
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-pyridin-2-ylacetamide
CID 102565073
(6aS)-9,10-dimethoxy-6-(3-morpholin-4-yl-3-oxopropyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 99994941
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

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide?
The IUPAC name of N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide (CID 127255076) is N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide?
The canonical SMILES for N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccc(C(C)=O)c3)C21.
What is the InChIKey of N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide?
The InChIKey is UGUGDBXGPDLVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-16(32)17-7-6-8-18(15-17)29-23(33)13-14-30-26-20-11-12-22(36-2)25(37-3)24(20)28(35)31(26)21-10-5-4-9-19(21)27(30)34/h4-12,15,26H,13-14H2,1-3H3,(H,29,33).
What are the key properties of N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide?
N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide has a molecular weight of 499.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide is sourced from PubChem (CID 127255076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).