[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone

C29H31N4O3+ — CID 91251440

IUPAC[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone
SMILESCOc1cc(OC)cc(N2CCN(C(=O)C3=C[N+](C)(c4cccnc4)C=C3c3ccccc3)CC2)c1
InChIInChI=1S/C29H31N4O3/c1-33(24-10-7-11-30-19-24)20-27(22-8-5-4-6-9-22)28(21-33)29(34)32-14-12-31(13-15-32)23-16-25(35-2)18-26(17-23)36-3/h4-11,16-21H,12-15H2,1-3H3/q+1
InChIKeyFGNAUDYCNLCFDH-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.32
Rot. Bonds6

About [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone

[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone (PubChem CID 91251440) has the molecular formula C29H31N4O3+ and a molecular weight of 483.59 g/mol. Its IUPAC name is [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone.

Molecular Properties

Compound Name[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone
PubChem CID91251440
Molecular FormulaC29H31N4O3+
Molecular Weight483.59 g/mol
Exact Mass483.24
IUPAC Name[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone
SMILESCOc1cc(OC)cc(N2CCN(C(=O)C3=C[N+](C)(c4cccnc4)C=C3c3ccccc3)CC2)c1
InChIInChI=1S/C29H31N4O3/c1-33(24-10-7-11-30-19-24)20-27(22-8-5-4-6-9-22)28(21-33)29(34)32-14-12-31(13-15-32)23-16-25(35-2)18-26(17-23)36-3/h4-11,16-21H,12-15H2,1-3H3/q+1
InChIKeyFGNAUDYCNLCFDH-UHFFFAOYSA-N
XLogP4.32
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone?
The IUPAC name of [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone (CID 91251440) is [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone.
What is the SMILES notation for [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone?
The canonical SMILES for [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone is COc1cc(OC)cc(N2CCN(C(=O)C3=C[N+](C)(c4cccnc4)C=C3c3ccccc3)CC2)c1.
What is the InChIKey of [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone?
The InChIKey is FGNAUDYCNLCFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N4O3/c1-33(24-10-7-11-30-19-24)20-27(22-8-5-4-6-9-22)28(21-33)29(34)32-14-12-31(13-15-32)23-16-25(35-2)18-26(17-23)36-3/h4-11,16-21H,12-15H2,1-3H3/q+1.
What are the key properties of [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone?
[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone has a molecular weight of 483.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(1-methyl-4-phenyl-1-pyridin-3-ylpyrrol-1-ium-3-yl)methanone is sourced from PubChem (CID 91251440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).