N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid

C28H34N4O3 — CID 143994491

IUPACN-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid
SMILESCC(C)(C)C1=CCC=C(NC(=O)c2ccc(N3CCN(c4ccccc4)CC3)nc2)C=C1.O=CO
InChIInChI=1S/C27H32N4O.CH2O2/c1-27(2,3)22-8-7-9-23(14-13-22)29-26(32)21-12-15-25(28-20-21)31-18-16-30(17-19-31)24-10-5-4-6-11-24;2-1-3/h4-6,8-15,20H,7,16-19H2,1-3H3,(H,29,32);1H,(H,2,3)
InChIKeySUAYDSPKRGSYNJ-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.66
Rot. Bonds4

About N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid

N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid (PubChem CID 143994491) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid
PubChem CID143994491
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid
SMILESCC(C)(C)C1=CCC=C(NC(=O)c2ccc(N3CCN(c4ccccc4)CC3)nc2)C=C1.O=CO
InChIInChI=1S/C27H32N4O.CH2O2/c1-27(2,3)22-8-7-9-23(14-13-22)29-26(32)21-12-15-25(28-20-21)31-18-16-30(17-19-31)24-10-5-4-6-11-24;2-1-3/h4-6,8-15,20H,7,16-19H2,1-3H3,(H,29,32);1H,(H,2,3)
InChIKeySUAYDSPKRGSYNJ-UHFFFAOYSA-N
XLogP4.66
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 109159582
6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 23432931
N-(2,3-dimethylphenyl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 109159593
N-(3-cyanophenyl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 109159609
6-(4-formylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 82116544
6-(4-acetylpiperazin-1-yl)-N-(2,6-dichlorophenyl)pyridine-3-carboxamide
CID 109155174
6-(4-phenylpiperazin-1-yl)pyridine-3-carbaldehyde
CID 80638888
N-(4-tert-butylphenyl)-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154737
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971611
N-[2,6-di(propan-2-yl)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154591
6-(4-benzylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 109159539
N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155580

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid?
The IUPAC name of N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid (CID 143994491) is N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid.
What is the SMILES notation for N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid?
The canonical SMILES for N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid is CC(C)(C)C1=CCC=C(NC(=O)c2ccc(N3CCN(c4ccccc4)CC3)nc2)C=C1.O=CO.
What is the InChIKey of N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid?
The InChIKey is SUAYDSPKRGSYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O.CH2O2/c1-27(2,3)22-8-7-9-23(14-13-22)29-26(32)21-12-15-25(28-20-21)31-18-16-30(17-19-31)24-10-5-4-6-11-24;2-1-3/h4-6,8-15,20H,7,16-19H2,1-3H3,(H,29,32);1H,(H,2,3).
What are the key properties of N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid?
N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid has a molecular weight of 474.61 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide;formic acid is sourced from PubChem (CID 143994491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).