6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide

C24H27N3O3 — CID 99993178

IUPAC6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide
SMILESCC(C)NC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12
InChIInChI=1S/C24H27N3O3/c1-16(2)25-21(28)14-4-3-9-15-26-22-17-10-5-6-11-18(17)24(30)27(22)20-13-8-7-12-19(20)23(26)29/h5-8,10-13,16,22H,3-4,9,14-15H2,1-2H3,(H,25,28)/t22-/m1/s1
InChIKeyXIMOTPPFRCZDCO-JOCHJYFZSA-N
MW405.50 g/mol
LogP3.89
Rot. Bonds7

About 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide

6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide (PubChem CID 99993178) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide.

Molecular Properties

Compound Name6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide
PubChem CID99993178
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide
SMILESCC(C)NC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12
InChIInChI=1S/C24H27N3O3/c1-16(2)25-21(28)14-4-3-9-15-26-22-17-10-5-6-11-18(17)24(30)27(22)20-13-8-7-12-19(20)23(26)29/h5-8,10-13,16,22H,3-4,9,14-15H2,1-2H3,(H,25,28)/t22-/m1/s1
InChIKeyXIMOTPPFRCZDCO-JOCHJYFZSA-N
XLogP3.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide with MolForge

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Related Compounds

4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
CID 99987732
6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methylpropyl)hexanamide
CID 91638179
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide
CID 99994661
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
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(furan-2-ylmethyl)hexanamide
CID 99988488
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 125429867
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 99987862
6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
CID 110207138
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 91636919
3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid
CID 42507417
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide
CID 99991887

Frequently Asked Questions

What is the IUPAC name of 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide?
The IUPAC name of 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide (CID 99993178) is 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide.
What is the SMILES notation for 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide?
The canonical SMILES for 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide is CC(C)NC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12.
What is the InChIKey of 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide?
The InChIKey is XIMOTPPFRCZDCO-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16(2)25-21(28)14-4-3-9-15-26-22-17-10-5-6-11-18(17)24(30)27(22)20-13-8-7-12-19(20)23(26)29/h5-8,10-13,16,22H,3-4,9,14-15H2,1-2H3,(H,25,28)/t22-/m1/s1.
What are the key properties of 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide?
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide has a molecular weight of 405.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide is sourced from PubChem (CID 99993178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).