2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide

C29H26N4O4 — CID 127253069

IUPAC2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide
SMILESCOc1ccc2c(ccn2CCCNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4C23)c1
InChIInChI=1S/C29H26N4O4/c1-37-20-11-12-24-19(17-20)13-16-31(24)15-6-14-30-26(34)18-32-27-21-7-2-3-8-22(21)29(36)33(27)25-10-5-4-9-23(25)28(32)35/h2-5,7-13,16-17,27H,6,14-15,18H2,1H3,(H,30,34)
InChIKeyGXYUYOAWKWBINY-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.97
Rot. Bonds7

About 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide

2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide (PubChem CID 127253069) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide
PubChem CID127253069
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide
SMILESCOc1ccc2c(ccn2CCCNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4C23)c1
InChIInChI=1S/C29H26N4O4/c1-37-20-11-12-24-19(17-20)13-16-31(24)15-6-14-30-26(34)18-32-27-21-7-2-3-8-22(21)29(36)33(27)25-10-5-4-9-23(25)28(32)35/h2-5,7-13,16-17,27H,6,14-15,18H2,1H3,(H,30,34)
InChIKeyGXYUYOAWKWBINY-UHFFFAOYSA-N
XLogP3.97
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 128962883
2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 99992321
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 91636919
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylacetamide
CID 91638164
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide
CID 99996258
4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide
CID 99990268
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide
CID 127255333
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide
CID 127253520
2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide
CID 99992613
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid
CID 99963175
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 99994880
2-(3-acetylindol-1-yl)-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide
CID 56763655

Frequently Asked Questions

What is the IUPAC name of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide?
The IUPAC name of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide (CID 127253069) is 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide?
The canonical SMILES for 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide is COc1ccc2c(ccn2CCCNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4C23)c1.
What is the InChIKey of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide?
The InChIKey is GXYUYOAWKWBINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-37-20-11-12-24-19(17-20)13-16-31(24)15-6-14-30-26(34)18-32-27-21-7-2-3-8-22(21)29(36)33(27)25-10-5-4-9-23(25)28(32)35/h2-5,7-13,16-17,27H,6,14-15,18H2,1H3,(H,30,34).
What are the key properties of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide?
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide has a molecular weight of 494.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide is sourced from PubChem (CID 127253069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).