(E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C27H30N4O5 — CID 121060149

IUPAC(E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2ccc(N3CCN(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)nn2)cc1
InChIInChI=1S/C27H30N4O5/c1-33-21-8-6-20(7-9-21)22-10-11-25(29-28-22)30-13-15-31(16-14-30)26(32)12-5-19-17-23(34-2)27(36-4)24(18-19)35-3/h5-12,17-18H,13-16H2,1-4H3/b12-5+
InChIKeyKYWGJQXGIXLACM-LFYBBSHMSA-N
MW490.56 g/mol
LogP3.54
Rot. Bonds8

About (E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 121060149) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is (E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID121060149
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name(E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2ccc(N3CCN(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)nn2)cc1
InChIInChI=1S/C27H30N4O5/c1-33-21-8-6-20(7-9-21)22-10-11-25(29-28-22)30-13-15-31(16-14-30)26(32)12-5-19-17-23(34-2)27(36-4)24(18-19)35-3/h5-12,17-18H,13-16H2,1-4H3/b12-5+
InChIKeyKYWGJQXGIXLACM-LFYBBSHMSA-N
XLogP3.54
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42110691
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122345414
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55918519
1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 54428673
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759655
(E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90506445
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121145922
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759826
1-benzofuran-2-yl-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121060205
3-(4-methoxyphenyl)-6-pyrrolidin-1-ylpyridazine
CID 101436801

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 121060149) is (E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(-c2ccc(N3CCN(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)nn2)cc1.
What is the InChIKey of (E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is KYWGJQXGIXLACM-LFYBBSHMSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-33-21-8-6-20(7-9-21)22-10-11-25(29-28-22)30-13-15-31(16-14-30)26(32)12-5-19-17-23(34-2)27(36-4)24(18-19)35-3/h5-12,17-18H,13-16H2,1-4H3/b12-5+.
What are the key properties of (E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 490.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 121060149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).