[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone

C28H28N4O2 — CID 1261545

IUPAC[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(C)cc34)CC2)c1
InChIInChI=1S/C28H28N4O2/c1-20-6-7-26-24(16-20)25(18-27(30-26)22-8-10-29-11-9-22)28(33)32-14-12-31(13-15-32)19-21-4-3-5-23(17-21)34-2/h3-11,16-18H,12-15,19H2,1-2H3
InChIKeyCOMZSRNPSIJYMA-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.57
Rot. Bonds5

About [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone

[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone (PubChem CID 1261545) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone
PubChem CID1261545
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(C)cc34)CC2)c1
InChIInChI=1S/C28H28N4O2/c1-20-6-7-26-24(16-20)25(18-27(30-26)22-8-10-29-11-9-22)28(33)32-14-12-31(13-15-32)19-21-4-3-5-23(17-21)34-2/h3-11,16-18H,12-15,19H2,1-2H3
InChIKeyCOMZSRNPSIJYMA-UHFFFAOYSA-N
XLogP4.57
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone?
The IUPAC name of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone (CID 1261545) is [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone.
What is the SMILES notation for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone?
The canonical SMILES for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone is COc1cccc(CN2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(C)cc34)CC2)c1.
What is the InChIKey of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone?
The InChIKey is COMZSRNPSIJYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20-6-7-26-24(16-20)25(18-27(30-26)22-8-10-29-11-9-22)28(33)32-14-12-31(13-15-32)19-21-4-3-5-23(17-21)34-2/h3-11,16-18H,12-15,19H2,1-2H3.
What are the key properties of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone?
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone has a molecular weight of 452.56 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone is sourced from PubChem (CID 1261545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).