[2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

C30H31N3O2 — CID 143490050

IUPAC[2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCN(CCc4ccccc4)CC3)c3ccccc3n2)ccc1C
InChIInChI=1S/C30H31N3O2/c1-22-12-13-24(20-29(22)35-2)28-21-26(25-10-6-7-11-27(25)31-28)30(34)33-18-16-32(17-19-33)15-14-23-8-4-3-5-9-23/h3-13,20-21H,14-19H2,1-2H3
InChIKeyATUXZBFXHCITEG-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.22
Rot. Bonds6

About [2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

[2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 143490050) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is [2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID143490050
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name[2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCN(CCc4ccccc4)CC3)c3ccccc3n2)ccc1C
InChIInChI=1S/C30H31N3O2/c1-22-12-13-24(20-29(22)35-2)28-21-26(25-10-6-7-11-27(25)31-28)30(34)33-18-16-32(17-19-33)15-14-23-8-4-3-5-9-23/h3-13,20-21H,14-19H2,1-2H3
InChIKeyATUXZBFXHCITEG-UHFFFAOYSA-N
XLogP5.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 143490050) is [2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is COc1cc(-c2cc(C(=O)N3CCN(CCc4ccccc4)CC3)c3ccccc3n2)ccc1C.
What is the InChIKey of [2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is ATUXZBFXHCITEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-22-12-13-24(20-29(22)35-2)28-21-26(25-10-6-7-11-27(25)31-28)30(34)33-18-16-32(17-19-33)15-14-23-8-4-3-5-9-23/h3-13,20-21H,14-19H2,1-2H3.
What are the key properties of [2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
[2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 465.60 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 143490050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).