3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one

C27H32N4O3 — CID 42715002

IUPAC3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1CCOC)N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H32N4O3/c1-3-24(26-28-23-12-8-7-11-22(23)27(33)31(26)19-20-34-2)29-15-17-30(18-16-29)25(32)14-13-21-9-5-4-6-10-21/h4-14,24H,3,15-20H2,1-2H3/b14-13+
InChIKeyUDDQNXGVXCGSRI-BUHFOSPRSA-N
MW460.58 g/mol
LogP3.35
Rot. Bonds8

About 3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one

3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one (PubChem CID 42715002) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one
PubChem CID42715002
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1CCOC)N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H32N4O3/c1-3-24(26-28-23-12-8-7-11-22(23)27(33)31(26)19-20-34-2)29-15-17-30(18-16-29)25(32)14-13-21-9-5-4-6-10-21/h4-14,24H,3,15-20H2,1-2H3/b14-13+
InChIKeyUDDQNXGVXCGSRI-BUHFOSPRSA-N
XLogP3.35
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethyl)-2-[1-(4-propanoylpiperazin-1-yl)propyl]quinazolin-4-one
CID 42714988
2-[1-[4-(2,2-dichloroacetyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one
CID 42715229
2-[1-(4-benzoyl-3-methylpiperazin-1-yl)propyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 42714630
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 7493416
3-ethyl-2-[1-[4-(3-phenylpropanoyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714780
3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714912
2-[(1R)-1-piperazin-1-ylpropyl]-3-propylquinazolin-4-one
CID 769728
3-(2-methoxyethyl)-2-[(1S)-1-(propylamino)ethyl]quinazolin-4-one
CID 7231165
2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one
CID 42715232
3-ethyl-2-(1-piperazin-1-ylpropyl)quinazolin-4-one
CID 3400950
N-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 7347422
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714908

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one (CID 42715002) is 3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one is CCC(c1nc2ccccc2c(=O)n1CCOC)N1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one?
The InChIKey is UDDQNXGVXCGSRI-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-3-24(26-28-23-12-8-7-11-22(23)27(33)31(26)19-20-34-2)29-15-17-30(18-16-29)25(32)14-13-21-9-5-4-6-10-21/h4-14,24H,3,15-20H2,1-2H3/b14-13+.
What are the key properties of 3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one?
3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one has a molecular weight of 460.58 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 42715002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).