3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one

C34H40N4O3 — CID 4286688

IUPAC3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
SMILESCCCCCc1ccc(C(=O)N2CCN(C(C)c3nc4ccccc4c(=O)n3-c3ccccc3OC)CC2C)cc1
InChIInChI=1S/C34H40N4O3/c1-5-6-7-12-26-17-19-27(20-18-26)33(39)37-22-21-36(23-24(37)2)25(3)32-35-29-14-9-8-13-28(29)34(40)38(32)30-15-10-11-16-31(30)41-4/h8-11,13-20,24-25H,5-7,12,21-23H2,1-4H3
InChIKeyWPNAOPXKJRAVHI-UHFFFAOYSA-N
MW552.72 g/mol
LogP6.03
Rot. Bonds9

About 3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one

3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one (PubChem CID 4286688) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
PubChem CID4286688
Molecular FormulaC34H40N4O3
Molecular Weight552.72 g/mol
Exact Mass552.31
IUPAC Name3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
SMILESCCCCCc1ccc(C(=O)N2CCN(C(C)c3nc4ccccc4c(=O)n3-c3ccccc3OC)CC2C)cc1
InChIInChI=1S/C34H40N4O3/c1-5-6-7-12-26-17-19-27(20-18-26)33(39)37-22-21-36(23-24(37)2)25(3)32-35-29-14-9-8-13-28(29)34(40)38(32)30-15-10-11-16-31(30)41-4/h8-11,13-20,24-25H,5-7,12,21-23H2,1-4H3
InChIKeyWPNAOPXKJRAVHI-UHFFFAOYSA-N
XLogP6.03
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 11634948
2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 11634556
3-(2-methoxyphenyl)-2-[1-(4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 58710167
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methyl-4-pentylbenzamide
CID 42722999
3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722333
2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7236674
3-(2,4-dimethylphenyl)-2-[1-(3-methyl-4-propanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722292
3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 3959515
N-ethyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]heptanamide
CID 42720914
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 769883
2-[1-(4-benzoyl-3-methylpiperazin-1-yl)propyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 42714630
N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 42657642

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one (CID 4286688) is 3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one is CCCCCc1ccc(C(=O)N2CCN(C(C)c3nc4ccccc4c(=O)n3-c3ccccc3OC)CC2C)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one?
The InChIKey is WPNAOPXKJRAVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-5-6-7-12-26-17-19-27(20-18-26)33(39)37-22-21-36(23-24(37)2)25(3)32-35-29-14-9-8-13-28(29)34(40)38(32)30-15-10-11-16-31(30)41-4/h8-11,13-20,24-25H,5-7,12,21-23H2,1-4H3.
What are the key properties of 3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one?
3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one has a molecular weight of 552.72 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 4286688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).