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

C28H24N4O5 — CID 99995738

IUPAC3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ccc4cc[nH]c4c3)[C@@H]21
InChIInChI=1S/C28H24N4O5/c1-36-22-10-9-19-24(25(22)37-2)28(35)32-21-6-4-3-5-18(21)27(34)31(26(19)32)14-12-23(33)30-17-8-7-16-11-13-29-20(16)15-17/h3-11,13,15,26,29H,12,14H2,1-2H3,(H,30,33)/t26-/m1/s1
InChIKeySMJORRKGRPJTHI-AREMUKBSSA-N
MW496.52 g/mol
LogP4.33
Rot. Bonds6

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

3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide (PubChem CID 99995738) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide.

Molecular Properties

Compound Name3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide
PubChem CID99995738
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ccc4cc[nH]c4c3)[C@@H]21
InChIInChI=1S/C28H24N4O5/c1-36-22-10-9-19-24(25(22)37-2)28(35)32-21-6-4-3-5-18(21)27(34)31(26(19)32)14-12-23(33)30-17-8-7-16-11-13-29-20(16)15-17/h3-11,13,15,26,29H,12,14H2,1-2H3,(H,30,33)/t26-/m1/s1
InChIKeySMJORRKGRPJTHI-AREMUKBSSA-N
XLogP4.33
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide
CID 127255076
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide
CID 99994801
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
9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 127252859
6-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(3-methoxypropyl)hexanamide
CID 99991857
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 127254521
6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-methoxypropyl)hexanamide
CID 91637699
(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-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide?
The IUPAC name of 3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide (CID 99995738) is 3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide.
What is the SMILES notation for 3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide?
The canonical SMILES for 3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ccc4cc[nH]c4c3)[C@@H]21.
What is the InChIKey of 3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide?
The InChIKey is SMJORRKGRPJTHI-AREMUKBSSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-36-22-10-9-19-24(25(22)37-2)28(35)32-21-6-4-3-5-18(21)27(34)31(26(19)32)14-12-23(33)30-17-8-7-16-11-13-29-20(16)15-17/h3-11,13,15,26,29H,12,14H2,1-2H3,(H,30,33)/t26-/m1/s1.
What are the key properties of 3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide?
3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide has a molecular weight of 496.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)propanamide is sourced from PubChem (CID 99995738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).