[2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate

C39H31N3O8 — CID 135998561

IUPAC[2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(C3C(=O)c4cc5cc6c(cc5cc4C3=O)C(=O)N(c3ccc(C4CCCC4)cc3OC(C)C)C6=O)[nH]c(=O)c2c1
InChIInChI=1S/C39H31N3O8/c1-18(2)49-32-16-21(20-6-4-5-7-20)8-11-31(32)42-38(47)27-14-22-12-25-26(13-23(22)15-28(27)39(42)48)35(45)33(34(25)44)36-40-30-10-9-24(50-19(3)43)17-29(30)37(46)41-36/h8-18,20,33H,4-7H2,1-3H3,(H,40,41,46)
InChIKeyAHSXBYAWVRQUGA-UHFFFAOYSA-N
MW669.69 g/mol
LogP6.41
Rot. Bonds6

About [2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate

[2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate (PubChem CID 135998561) has the molecular formula C39H31N3O8 and a molecular weight of 669.69 g/mol. Its IUPAC name is [2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate.

Molecular Properties

Compound Name[2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate
PubChem CID135998561
Molecular FormulaC39H31N3O8
Molecular Weight669.69 g/mol
Exact Mass669.21
IUPAC Name[2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(C3C(=O)c4cc5cc6c(cc5cc4C3=O)C(=O)N(c3ccc(C4CCCC4)cc3OC(C)C)C6=O)[nH]c(=O)c2c1
InChIInChI=1S/C39H31N3O8/c1-18(2)49-32-16-21(20-6-4-5-7-20)8-11-31(32)42-38(47)27-14-22-12-25-26(13-23(22)15-28(27)39(42)48)35(45)33(34(25)44)36-40-30-10-9-24(50-19(3)43)17-29(30)37(46)41-36/h8-18,20,33H,4-7H2,1-3H3,(H,40,41,46)
InChIKeyAHSXBYAWVRQUGA-UHFFFAOYSA-N
XLogP6.41
TPSA152.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.69
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate?
The IUPAC name of [2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate (CID 135998561) is [2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate.
What is the SMILES notation for [2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate?
The canonical SMILES for [2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate is CC(=O)Oc1ccc2nc(C3C(=O)c4cc5cc6c(cc5cc4C3=O)C(=O)N(c3ccc(C4CCCC4)cc3OC(C)C)C6=O)[nH]c(=O)c2c1.
What is the InChIKey of [2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate?
The InChIKey is AHSXBYAWVRQUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N3O8/c1-18(2)49-32-16-21(20-6-4-5-7-20)8-11-31(32)42-38(47)27-14-22-12-25-26(13-23(22)15-28(27)39(42)48)35(45)33(34(25)44)36-40-30-10-9-24(50-19(3)43)17-29(30)37(46)41-36/h8-18,20,33H,4-7H2,1-3H3,(H,40,41,46).
What are the key properties of [2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate?
[2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate has a molecular weight of 669.69 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate is sourced from PubChem (CID 135998561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).