6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine

C28H35N5O — CID 90312534

IUPAC6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine
SMILESCOc1ccc(-c2nc3ccc(-c4ccc(C)n4C)cn3c2CCN2CCCN(C)CC2)cc1
InChIInChI=1S/C28H35N5O/c1-21-6-12-25(31(21)3)23-9-13-27-29-28(22-7-10-24(34-4)11-8-22)26(33(27)20-23)14-17-32-16-5-15-30(2)18-19-32/h6-13,20H,5,14-19H2,1-4H3
InChIKeyYEFSFOFUJWOXBQ-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.50
Rot. Bonds6

About 6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine

6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine (PubChem CID 90312534) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine
PubChem CID90312534
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine
SMILESCOc1ccc(-c2nc3ccc(-c4ccc(C)n4C)cn3c2CCN2CCCN(C)CC2)cc1
InChIInChI=1S/C28H35N5O/c1-21-6-12-25(31(21)3)23-9-13-27-29-28(22-7-10-24(34-4)11-8-22)26(33(27)20-23)14-17-32-16-5-15-30(2)18-19-32/h6-13,20H,5,14-19H2,1-4H3
InChIKeyYEFSFOFUJWOXBQ-UHFFFAOYSA-N
XLogP4.50
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine (CID 90312534) is 6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine is COc1ccc(-c2nc3ccc(-c4ccc(C)n4C)cn3c2CCN2CCCN(C)CC2)cc1.
What is the InChIKey of 6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine?
The InChIKey is YEFSFOFUJWOXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-21-6-12-25(31(21)3)23-9-13-27-29-28(22-7-10-24(34-4)11-8-22)26(33(27)20-23)14-17-32-16-5-15-30(2)18-19-32/h6-13,20H,5,14-19H2,1-4H3.
What are the key properties of 6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine?
6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine has a molecular weight of 457.62 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,5-dimethylpyrrol-2-yl)-2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 90312534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).