phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone

C26H29N3O4 — CID 18546829

IUPACphenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cc(-c2cc(CN3CCN(C(=O)c4ccccc4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C26H29N3O4/c1-31-23-16-21(17-24(32-2)25(23)33-3)22-15-19(9-10-27-22)18-28-11-13-29(14-12-28)26(30)20-7-5-4-6-8-20/h4-10,15-17H,11-14,18H2,1-3H3
InChIKeySKGNAYJCLQDWNW-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.73
Rot. Bonds7

About phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone

phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 18546829) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID18546829
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Namephenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cc(-c2cc(CN3CCN(C(=O)c4ccccc4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C26H29N3O4/c1-31-23-16-21(17-24(32-2)25(23)33-3)22-15-19(9-10-27-22)18-28-11-13-29(14-12-28)26(30)20-7-5-4-6-8-20/h4-10,15-17H,11-14,18H2,1-3H3
InChIKeySKGNAYJCLQDWNW-UHFFFAOYSA-N
XLogP3.73
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol
CID 142882142
4-(piperidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine;tetrahydrochloride
CID 141070239
ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one
CID 142818332
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[4-[[4-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 15491077
4-[(4-methylpiperidin-1-yl)methyl]-2-(3,4,5-trimethoxyphenyl)pyridine
CID 21338831
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
1-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 18546806
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 18546847
(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366596
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone (CID 18546829) is phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone is COc1cc(-c2cc(CN3CCN(C(=O)c4ccccc4)CC3)ccn2)cc(OC)c1OC.
What is the InChIKey of phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is SKGNAYJCLQDWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-31-23-16-21(17-24(32-2)25(23)33-3)22-15-19(9-10-27-22)18-28-11-13-29(14-12-28)26(30)20-7-5-4-6-8-20/h4-10,15-17H,11-14,18H2,1-3H3.
What are the key properties of phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone?
phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 447.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 18546829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).