2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate

C28H29ClN4O4 — CID 17190412

IUPAC2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN2CCN(c3ncc4c(n3)CC(c3cccc(Cl)c3)CC4=O)CC2)cc1
InChIInChI=1S/C28H29ClN4O4/c1-36-23-7-5-19(6-8-23)27(35)37-14-13-32-9-11-33(12-10-32)28-30-18-24-25(31-28)16-21(17-26(24)34)20-3-2-4-22(29)15-20/h2-8,15,18,21H,9-14,16-17H2,1H3
InChIKeyITVRIKICTPRTPH-UHFFFAOYSA-N
MW521.02 g/mol
LogP4.03
Rot. Bonds7

About 2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate

2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate (PubChem CID 17190412) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is 2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate.

Molecular Properties

Compound Name2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate
PubChem CID17190412
Molecular FormulaC28H29ClN4O4
Molecular Weight521.02 g/mol
Exact Mass520.19
IUPAC Name2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN2CCN(c3ncc4c(n3)CC(c3cccc(Cl)c3)CC4=O)CC2)cc1
InChIInChI=1S/C28H29ClN4O4/c1-36-23-7-5-19(6-8-23)27(35)37-14-13-32-9-11-33(12-10-32)28-30-18-24-25(31-28)16-21(17-26(24)34)20-3-2-4-22(29)15-20/h2-8,15,18,21H,9-14,16-17H2,1H3
InChIKeyITVRIKICTPRTPH-UHFFFAOYSA-N
XLogP4.03
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate?
The IUPAC name of 2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate (CID 17190412) is 2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate.
What is the SMILES notation for 2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate?
The canonical SMILES for 2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate is COc1ccc(C(=O)OCCN2CCN(c3ncc4c(n3)CC(c3cccc(Cl)c3)CC4=O)CC2)cc1.
What is the InChIKey of 2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate?
The InChIKey is ITVRIKICTPRTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-36-23-7-5-19(6-8-23)27(35)37-14-13-32-9-11-33(12-10-32)28-30-18-24-25(31-28)16-21(17-26(24)34)20-3-2-4-22(29)15-20/h2-8,15,18,21H,9-14,16-17H2,1H3.
What are the key properties of 2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate?
2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate has a molecular weight of 521.02 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazin-1-yl]ethyl 4-methoxybenzoate is sourced from PubChem (CID 17190412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).