3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide

C25H25N5O6 — CID 99983911

IUPAC3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCc3nc(C)no3)[C@H]21
InChIInChI=1S/C25H25N5O6/c1-14-27-20(36-28-14)10-12-26-19(31)11-13-29-23-16-8-9-18(34-2)22(35-3)21(16)25(33)30(23)17-7-5-4-6-15(17)24(29)32/h4-9,23H,10-13H2,1-3H3,(H,26,31)/t23-/m0/s1
InChIKeyHOEOGTZEWAUDAK-QHCPKHFHSA-N
MW491.50 g/mol
LogP2.26
Rot. Bonds8

About 3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide

3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide (PubChem CID 99983911) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is 3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
PubChem CID99983911
Molecular FormulaC25H25N5O6
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCc3nc(C)no3)[C@H]21
InChIInChI=1S/C25H25N5O6/c1-14-27-20(36-28-14)10-12-26-19(31)11-13-29-23-16-8-9-18(34-2)22(35-3)21(16)25(33)30(23)17-7-5-4-6-15(17)24(29)32/h4-9,23H,10-13H2,1-3H3,(H,26,31)/t23-/m0/s1
InChIKeyHOEOGTZEWAUDAK-QHCPKHFHSA-N
XLogP2.26
TPSA127.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide with MolForge

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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
4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
CID 91637645
3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide
CID 91637376
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-[(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-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 99984692
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-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide
CID 127255076
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
(6aS)-9,10-dimethoxy-6-(3-morpholin-4-yl-3-oxopropyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 99994941

Frequently Asked Questions

What is the IUPAC name of 3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide (CID 99983911) is 3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCc3nc(C)no3)[C@H]21.
What is the InChIKey of 3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide?
The InChIKey is HOEOGTZEWAUDAK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N5O6/c1-14-27-20(36-28-14)10-12-26-19(31)11-13-29-23-16-8-9-18(34-2)22(35-3)21(16)25(33)30(23)17-7-5-4-6-15(17)24(29)32/h4-9,23H,10-13H2,1-3H3,(H,26,31)/t23-/m0/s1.
What are the key properties of 3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide?
3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide has a molecular weight of 491.50 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 99983911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).