6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide

C29H29N3O4 — CID 125429867

IUPAC6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccc(O)cc1
InChIInChI=1S/C29H29N3O4/c33-21-15-13-20(14-16-21)17-18-30-26(34)12-2-1-7-19-31-27-22-8-3-4-9-23(22)29(36)32(27)25-11-6-5-10-24(25)28(31)35/h3-6,8-11,13-16,27,33H,1-2,7,12,17-19H2,(H,30,34)/t27-/m0/s1
InChIKeyQGAGUGKEKAYNDN-MHZLTWQESA-N
MW483.57 g/mol
LogP4.43
Rot. Bonds9

About 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide

6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide (PubChem CID 125429867) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide.

Molecular Properties

Compound Name6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
PubChem CID125429867
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccc(O)cc1
InChIInChI=1S/C29H29N3O4/c33-21-15-13-20(14-16-21)17-18-30-26(34)12-2-1-7-19-31-27-22-8-3-4-9-23(22)29(36)32(27)25-11-6-5-10-24(25)28(31)35/h3-6,8-11,13-16,27,33H,1-2,7,12,17-19H2,(H,30,34)/t27-/m0/s1
InChIKeyQGAGUGKEKAYNDN-MHZLTWQESA-N
XLogP4.43
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide
CID 99997401
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
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide
CID 99986753
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 91638546
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide
CID 99993178
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-(furan-2-ylmethyl)hexanamide
CID 99988488
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methylpropyl)butanamide
CID 91636724
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
CID 99987732
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 125433388
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 91636919

Frequently Asked Questions

What is the IUPAC name of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide?
The IUPAC name of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide (CID 125429867) is 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide.
What is the SMILES notation for 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide?
The canonical SMILES for 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide is O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccc(O)cc1.
What is the InChIKey of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide?
The InChIKey is QGAGUGKEKAYNDN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29N3O4/c33-21-15-13-20(14-16-21)17-18-30-26(34)12-2-1-7-19-31-27-22-8-3-4-9-23(22)29(36)32(27)25-11-6-5-10-24(25)28(31)35/h3-6,8-11,13-16,27,33H,1-2,7,12,17-19H2,(H,30,34)/t27-/m0/s1.
What are the key properties of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide?
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide has a molecular weight of 483.57 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide is sourced from PubChem (CID 125429867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).