2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione

C29H27N3O5 — CID 66678606

IUPAC2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione
SMILESCOc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3cc(C)ccc3c2=O)cc1
InChIInChI=1S/C29H27N3O5/c1-17(2)37-24-7-5-6-22-26(24)29(35)31(27(22)33)15-14-25-30-23-16-18(3)8-13-21(23)28(34)32(25)19-9-11-20(36-4)12-10-19/h5-13,16-17H,14-15H2,1-4H3
InChIKeyZCNRGLKRZFMMNC-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.33
Rot. Bonds7

About 2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione

2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione (PubChem CID 66678606) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione
PubChem CID66678606
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione
SMILESCOc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3cc(C)ccc3c2=O)cc1
InChIInChI=1S/C29H27N3O5/c1-17(2)37-24-7-5-6-22-26(24)29(35)31(27(22)33)15-14-25-30-23-16-18(3)8-13-21(23)28(34)32(25)19-9-11-20(36-4)12-10-19/h5-13,16-17H,14-15H2,1-4H3
InChIKeyZCNRGLKRZFMMNC-UHFFFAOYSA-N
XLogP4.33
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione?
The IUPAC name of 2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione (CID 66678606) is 2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione is COc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3cc(C)ccc3c2=O)cc1.
What is the InChIKey of 2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione?
The InChIKey is ZCNRGLKRZFMMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-17(2)37-24-7-5-6-22-26(24)29(35)31(27(22)33)15-14-25-30-23-16-18(3)8-13-21(23)28(34)32(25)19-9-11-20(36-4)12-10-19/h5-13,16-17H,14-15H2,1-4H3.
What are the key properties of 2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione?
2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione has a molecular weight of 497.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione is sourced from PubChem (CID 66678606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).