[2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C29H29N3O2 — CID 1221882

IUPAC[2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)CC1
InChIInChI=1S/C29H29N3O2/c1-20-12-13-22(18-21(20)2)26-19-24(23-8-4-5-9-25(23)30-26)29(33)32-16-14-31(15-17-32)27-10-6-7-11-28(27)34-3/h4-13,18-19H,14-17H2,1-3H3
InChIKeyPCPBODXGCGLKGU-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.49
Rot. Bonds4

About [2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 1221882) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID1221882
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name[2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)CC1
InChIInChI=1S/C29H29N3O2/c1-20-12-13-22(18-21(20)2)26-19-24(23-8-4-5-9-25(23)30-26)29(33)32-16-14-31(15-17-32)27-10-6-7-11-28(27)34-3/h4-13,18-19H,14-17H2,1-3H3
InChIKeyPCPBODXGCGLKGU-UHFFFAOYSA-N
XLogP5.49
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 1221882) is [2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)CC1.
What is the InChIKey of [2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is PCPBODXGCGLKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-20-12-13-22(18-21(20)2)26-19-24(23-8-4-5-9-25(23)30-26)29(33)32-16-14-31(15-17-32)27-10-6-7-11-28(27)34-3/h4-13,18-19H,14-17H2,1-3H3.
What are the key properties of [2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 451.57 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1221882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).