[6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C29H34N4O3 — CID 45199926

IUPAC[6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(N(C)C)n2)c1
InChIInChI=1S/C29H34N4O3/c1-31(2)28-24(13-14-26(30-28)25-21-23(35-3)12-15-27(25)36-4)29(34)33-19-17-32(18-20-33)16-8-11-22-9-6-5-7-10-22/h5-15,21H,16-20H2,1-4H3/b11-8+
InChIKeyJMGNBCAQESKGGR-DHZHZOJOSA-N
MW486.62 g/mol
LogP4.30
Rot. Bonds8

About [6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 45199926) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is [6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID45199926
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name[6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(N(C)C)n2)c1
InChIInChI=1S/C29H34N4O3/c1-31(2)28-24(13-14-26(30-28)25-21-23(35-3)12-15-27(25)36-4)29(34)33-19-17-32(18-20-33)16-8-11-22-9-6-5-7-10-22/h5-15,21H,16-20H2,1-4H3/b11-8+
InChIKeyJMGNBCAQESKGGR-DHZHZOJOSA-N
XLogP4.30
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 45199926) is [6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is COc1ccc(OC)c(-c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(N(C)C)n2)c1.
What is the InChIKey of [6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is JMGNBCAQESKGGR-DHZHZOJOSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-31(2)28-24(13-14-26(30-28)25-21-23(35-3)12-15-27(25)36-4)29(34)33-19-17-32(18-20-33)16-8-11-22-9-6-5-7-10-22/h5-15,21H,16-20H2,1-4H3/b11-8+.
What are the key properties of [6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 486.62 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,5-dimethoxyphenyl)-2-(dimethylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 45199926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).