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

C25H29N3O3 — CID 99994661

IUPAC6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide
SMILESCC(C)CNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12
InChIInChI=1S/C25H29N3O3/c1-17(2)16-26-22(29)14-4-3-9-15-27-23-18-10-5-6-11-19(18)25(31)28(23)21-13-8-7-12-20(21)24(27)30/h5-8,10-13,17,23H,3-4,9,14-16H2,1-2H3,(H,26,29)/t23-/m1/s1
InChIKeyFCESEMVIEABCRB-HSZRJFAPSA-N
MW419.53 g/mol
LogP4.13
Rot. Bonds8

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

6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide (PubChem CID 99994661) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide.

Molecular Properties

Compound Name6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide
PubChem CID99994661
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide
SMILESCC(C)CNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12
InChIInChI=1S/C25H29N3O3/c1-17(2)16-26-22(29)14-4-3-9-15-27-23-18-10-5-6-11-19(18)25(31)28(23)21-13-8-7-12-20(21)24(27)30/h5-8,10-13,17,23H,3-4,9,14-16H2,1-2H3,(H,26,29)/t23-/m1/s1
InChIKeyFCESEMVIEABCRB-HSZRJFAPSA-N
XLogP4.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methylpropyl)hexanamide
CID 91638179
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-propan-2-ylhexanamide
CID 99993178
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
CID 99987732
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
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 91636919
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide
CID 99991887
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide
CID 99997401
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(furan-2-ylmethyl)butanamide
CID 91638441
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide
CID 110207634
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide
CID 163085523

Frequently Asked Questions

What is the IUPAC name of 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide?
The IUPAC name of 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide (CID 99994661) is 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide.
What is the SMILES notation for 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide?
The canonical SMILES for 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide is CC(C)CNC(=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-(2-methylpropyl)hexanamide?
The InChIKey is FCESEMVIEABCRB-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(2)16-26-22(29)14-4-3-9-15-27-23-18-10-5-6-11-19(18)25(31)28(23)21-13-8-7-12-20(21)24(27)30/h5-8,10-13,17,23H,3-4,9,14-16H2,1-2H3,(H,26,29)/t23-/m1/s1.
What are the key properties of 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide?
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide has a molecular weight of 419.53 g/mol, XLogP of 4.13, 8 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-(2-methylpropyl)hexanamide is sourced from PubChem (CID 99994661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).