2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide

C17H23N5O3 — CID 133344317

IUPAC2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cnc1N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C17H23N5O3/c18-16(23)14-9-13(22(24)25)10-19-17(14)21-5-3-20(4-6-21)15-8-11-1-2-12(15)7-11/h9-12,15H,1-8H2,(H2,18,23)
InChIKeyPTMRZQTXIJNEDJ-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.40
Rot. Bonds4

About 2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide

2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide (PubChem CID 133344317) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide
PubChem CID133344317
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cnc1N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C17H23N5O3/c18-16(23)14-9-13(22(24)25)10-19-17(14)21-5-3-20(4-6-21)15-8-11-1-2-12(15)7-11/h9-12,15H,1-8H2,(H2,18,23)
InChIKeyPTMRZQTXIJNEDJ-UHFFFAOYSA-N
XLogP1.40
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methylpropyl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133363039
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine
CID 98109734
2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 129378362
2-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133280056
2-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133349682
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-3-carboxamide
CID 133344472
1-(3-carbamoyl-5-nitro-2-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79371889
2-[4-(3-methoxyphenyl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133279381
1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776402
5-nitro-2-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 133326344
2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133280156
5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carboxamide
CID 133476732

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide (CID 133344317) is 2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide is NC(=O)c1cc([N+](=O)[O-])cnc1N1CCN(C2CC3CCC2C3)CC1.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide?
The InChIKey is PTMRZQTXIJNEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c18-16(23)14-9-13(22(24)25)10-19-17(14)21-5-3-20(4-6-21)15-8-11-1-2-12(15)7-11/h9-12,15H,1-8H2,(H2,18,23).
What are the key properties of 2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide?
2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 133344317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).