1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone

C29H28N4O4 — CID 134145670

IUPAC1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1OC
InChIInChI=1S/C29H28N4O4/c1-19(34)32-11-13-33(14-12-32)29(35)23-6-4-5-22(15-23)28-24-16-20(7-9-25(24)30-18-31-28)21-8-10-26(36-2)27(17-21)37-3/h4-10,15-18H,11-14H2,1-3H3
InChIKeyNADSMCCUYCEYHM-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.29
Rot. Bonds5

About 1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone

1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 134145670) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
PubChem CID134145670
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1OC
InChIInChI=1S/C29H28N4O4/c1-19(34)32-11-13-33(14-12-32)29(35)23-6-4-5-22(15-23)28-24-16-20(7-9-25(24)30-18-31-28)21-8-10-26(36-2)27(17-21)37-3/h4-10,15-18H,11-14H2,1-3H3
InChIKeyNADSMCCUYCEYHM-UHFFFAOYSA-N
XLogP4.29
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone (CID 134145670) is 1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone is COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1OC.
What is the InChIKey of 1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is NADSMCCUYCEYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-19(34)32-11-13-33(14-12-32)29(35)23-6-4-5-22(15-23)28-24-16-20(7-9-25(24)30-18-31-28)21-8-10-26(36-2)27(17-21)37-3/h4-10,15-18H,11-14H2,1-3H3.
What are the key properties of 1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone?
1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 496.57 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134145670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).