3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide

C27H22N4O3 — CID 125428524

IUPAC3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide
SMILESCn1ccc2c(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)cccc21
InChIInChI=1S/C27H22N4O3/c1-29-15-13-19-21(10-6-12-22(19)29)28-24(32)14-16-30-25-17-7-2-3-8-18(17)27(34)31(25)23-11-5-4-9-20(23)26(30)33/h2-13,15,25H,14,16H2,1H3,(H,28,32)/t25-/m0/s1
InChIKeyOBBBFWYRMPUSAR-VWLOTQADSA-N
MW450.50 g/mol
LogP4.32
Rot. Bonds4

About 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide

3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide (PubChem CID 125428524) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide.

Molecular Properties

Compound Name3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide
PubChem CID125428524
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide
SMILESCn1ccc2c(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)cccc21
InChIInChI=1S/C27H22N4O3/c1-29-15-13-19-21(10-6-12-22(19)29)28-24(32)14-16-30-25-17-7-2-3-8-18(17)27(34)31(25)23-11-5-4-9-20(23)26(30)33/h2-13,15,25H,14,16H2,1H3,(H,28,32)/t25-/m0/s1
InChIKeyOBBBFWYRMPUSAR-VWLOTQADSA-N
XLogP4.32
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid
CID 42507417
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide
CID 99993634
3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-imidazol-2-yl)propanamide
CID 125428315
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 99989585
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide
CID 91638134
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide
CID 128962924
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
CID 99987732
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 91636919
N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide
CID 110207880
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide
CID 99993178
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylacetamide
CID 91638164
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methylpropyl)butanamide
CID 91636724

Frequently Asked Questions

What is the IUPAC name of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide?
The IUPAC name of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide (CID 125428524) is 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide.
What is the SMILES notation for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide?
The canonical SMILES for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide is Cn1ccc2c(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)cccc21.
What is the InChIKey of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide?
The InChIKey is OBBBFWYRMPUSAR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-29-15-13-19-21(10-6-12-22(19)29)28-24(32)14-16-30-25-17-7-2-3-8-18(17)27(34)31(25)23-11-5-4-9-20(23)26(30)33/h2-13,15,25H,14,16H2,1H3,(H,28,32)/t25-/m0/s1.
What are the key properties of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide?
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide has a molecular weight of 450.50 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide is sourced from PubChem (CID 125428524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).