2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate

C81H88Cl2N12O9 — CID 160628968

IUPAC2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C1=Nc2ccccc2CN1c1ccccc1O)N1CCN(C(=O)OCc2ccc(Cl)cc2)CC1.CCOc1ccccc1-n1c(C(C)N2CCN(C(C)=O)CC2)nc2ccccc2c1=O.COc1ccccc1N1Cc2ccccc2N=C1C(C)N1CCN(C(=O)OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31ClN4O3.C28H29ClN4O3.C24H28N4O3/c1-21(32-15-17-33(18-16-32)29(35)37-20-22-11-13-24(30)14-12-22)28-31-25-8-4-3-7-23(25)19-34(28)26-9-5-6-10-27(26)36-2;1-20(31-14-16-32(17-15-31)28(35)36-19-21-10-12-23(29)13-11-21)27-30-24-7-3-2-6-22(24)18-33(27)25-8-4-5-9-26(25)34;1-4-31-22-12-8-7-11-21(22)28-23(25-20-10-6-5-9-19(20)24(28)30)17(2)26-13-15-27(16-14-26)18(3)29/h3-14,21H,15-20H2,1-2H3;2-13,20,34H,14-19H2,1H3;5-12,17H,4,13-16H2,1-3H3
InChIKeyRHRFWQYGPDEMES-UHFFFAOYSA-N
MW1444.58 g/mol
LogP14.19
Rot. Bonds16

About 2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate

2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate (PubChem CID 160628968) has the molecular formula C81H88Cl2N12O9 and a molecular weight of 1444.58 g/mol. Its IUPAC name is 2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate
PubChem CID160628968
Molecular FormulaC81H88Cl2N12O9
Molecular Weight1444.58 g/mol
Exact Mass1442.62
IUPAC Name2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C1=Nc2ccccc2CN1c1ccccc1O)N1CCN(C(=O)OCc2ccc(Cl)cc2)CC1.CCOc1ccccc1-n1c(C(C)N2CCN(C(C)=O)CC2)nc2ccccc2c1=O.COc1ccccc1N1Cc2ccccc2N=C1C(C)N1CCN(C(=O)OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31ClN4O3.C28H29ClN4O3.C24H28N4O3/c1-21(32-15-17-33(18-16-32)29(35)37-20-22-11-13-24(30)14-12-22)28-31-25-8-4-3-7-23(25)19-34(28)26-9-5-6-10-27(26)36-2;1-20(31-14-16-32(17-15-31)28(35)36-19-21-10-12-23(29)13-11-21)27-30-24-7-3-2-6-22(24)18-33(27)25-8-4-5-9-26(25)34;1-4-31-22-12-8-7-11-21(22)28-23(25-20-10-6-5-9-19(20)24(28)30)17(2)26-13-15-27(16-14-26)18(3)29/h3-14,21H,15-20H2,1-2H3;2-13,20,34H,14-19H2,1H3;5-12,17H,4,13-16H2,1-3H3
InChIKeyRHRFWQYGPDEMES-UHFFFAOYSA-N
XLogP14.19
TPSA193.89 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.58
LogP ≤ 514.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;2-(4-chlorophenoxy)-1-[4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazin-1-yl]ethanone;2-(4-chlorophenoxy)-1-[4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazin-1-yl]ethanone
CID 160740494
3-(2-ethoxyphenyl)-2-[1-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 11627395
3-(2-methoxyphenyl)-2-[1-(4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 58710167
7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 58228556
3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one
CID 139292362
3-(2-ethoxyphenyl)-2-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]quinazolin-4-one;3-(2-ethoxyphenyl)-2-[1-(4-methylpiperazin-1-yl)ethyl]quinazolin-4-one;3-(2-ethoxyphenyl)-2-(1-piperazin-1-ylethyl)quinazolin-4-one
CID 143270252
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 769883
2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 11634556
2-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 11634948
N-[(4-chlorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4826900
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-2-phenylmethoxyacetamide
CID 42722478
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one
CID 143498463

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of 2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate (CID 160628968) is 2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for 2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate is CC(C1=Nc2ccccc2CN1c1ccccc1O)N1CCN(C(=O)OCc2ccc(Cl)cc2)CC1.CCOc1ccccc1-n1c(C(C)N2CCN(C(C)=O)CC2)nc2ccccc2c1=O.COc1ccccc1N1Cc2ccccc2N=C1C(C)N1CCN(C(=O)OCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is RHRFWQYGPDEMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O3.C28H29ClN4O3.C24H28N4O3/c1-21(32-15-17-33(18-16-32)29(35)37-20-22-11-13-24(30)14-12-22)28-31-25-8-4-3-7-23(25)19-34(28)26-9-5-6-10-27(26)36-2;1-20(31-14-16-32(17-15-31)28(35)36-19-21-10-12-23(29)13-11-21)27-30-24-7-3-2-6-22(24)18-33(27)25-8-4-5-9-26(25)34;1-4-31-22-12-8-7-11-21(22)28-23(25-20-10-6-5-9-19(20)24(28)30)17(2)26-13-15-27(16-14-26)18(3)29/h3-14,21H,15-20H2,1-2H3;2-13,20,34H,14-19H2,1H3;5-12,17H,4,13-16H2,1-3H3.
What are the key properties of 2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate?
2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 1444.58 g/mol, XLogP of 14.19, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 160628968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).