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

C23H25N3O5 — CID 91637376

IUPAC3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC(C)C)C21
InChIInChI=1S/C23H25N3O5/c1-13(2)24-18(27)11-12-25-21-15-9-10-17(30-3)20(31-4)19(15)23(29)26(21)16-8-6-5-7-14(16)22(25)28/h5-10,13,21H,11-12H2,1-4H3,(H,24,27)
InChIKeyHQTLFPGIFZVHQO-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.73
Rot. Bonds6

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

3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide (PubChem CID 91637376) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide
PubChem CID91637376
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC(C)C)C21
InChIInChI=1S/C23H25N3O5/c1-13(2)24-18(27)11-12-25-21-15-9-10-17(30-3)20(31-4)19(15)23(29)26(21)16-8-6-5-7-14(16)22(25)28/h5-10,13,21H,11-12H2,1-4H3,(H,24,27)
InChIKeyHQTLFPGIFZVHQO-UHFFFAOYSA-N
XLogP2.73
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-benzylpropanamide
CID 99995857
N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide
CID 127255076
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
4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
CID 91637645
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
9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 127252859
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanamide
CID 125430023
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
CID 91636968
(6aS)-9,10-dimethoxy-6-(3-morpholin-4-yl-3-oxopropyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 99994941
6-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(3-methoxypropyl)hexanamide
CID 99991857
6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-methoxypropyl)hexanamide
CID 91637699
3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide
CID 99995738

Frequently Asked Questions

What is the IUPAC name of 3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide (CID 91637376) is 3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC(C)C)C21.
What is the InChIKey of 3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide?
The InChIKey is HQTLFPGIFZVHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-13(2)24-18(27)11-12-25-21-15-9-10-17(30-3)20(31-4)19(15)23(29)26(21)16-8-6-5-7-14(16)22(25)28/h5-10,13,21H,11-12H2,1-4H3,(H,24,27).
What are the key properties of 3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide?
3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide has a molecular weight of 423.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 91637376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).