4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid

C21H34N6O6 — CID 154913462

IUPAC4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid
SMILESNC(=O)c1cccnc1N1CCN(C(=O)NCCCN2CCCCC2)CC1.O=CO.O=CO
InChIInChI=1S/C19H30N6O2.2CH2O2/c20-17(26)16-6-4-7-21-18(16)24-12-14-25(15-13-24)19(27)22-8-5-11-23-9-2-1-3-10-23;2*2-1-3/h4,6-7H,1-3,5,8-15H2,(H2,20,26)(H,22,27);2*1H,(H,2,3)
InChIKeyPUXXTGXIDYLPKW-UHFFFAOYSA-N
MW466.54 g/mol
LogP0.29
Rot. Bonds6

About 4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid

4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid (PubChem CID 154913462) has the molecular formula C21H34N6O6 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid.

Molecular Properties

Compound Name4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid
PubChem CID154913462
Molecular FormulaC21H34N6O6
Molecular Weight466.54 g/mol
Exact Mass466.25
IUPAC Name4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid
SMILESNC(=O)c1cccnc1N1CCN(C(=O)NCCCN2CCCCC2)CC1.O=CO.O=CO
InChIInChI=1S/C19H30N6O2.2CH2O2/c20-17(26)16-6-4-7-21-18(16)24-12-14-25(15-13-24)19(27)22-8-5-11-23-9-2-1-3-10-23;2*2-1-3/h4,6-7H,1-3,5,8-15H2,(H2,20,26)(H,22,27);2*1H,(H,2,3)
InChIKeyPUXXTGXIDYLPKW-UHFFFAOYSA-N
XLogP0.29
TPSA169.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid?
The IUPAC name of 4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid (CID 154913462) is 4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid.
What is the SMILES notation for 4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid?
The canonical SMILES for 4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid is NC(=O)c1cccnc1N1CCN(C(=O)NCCCN2CCCCC2)CC1.O=CO.O=CO.
What is the InChIKey of 4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid?
The InChIKey is PUXXTGXIDYLPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2.2CH2O2/c20-17(26)16-6-4-7-21-18(16)24-12-14-25(15-13-24)19(27)22-8-5-11-23-9-2-1-3-10-23;2*2-1-3/h4,6-7H,1-3,5,8-15H2,(H2,20,26)(H,22,27);2*1H,(H,2,3).
What are the key properties of 4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid?
4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid has a molecular weight of 466.54 g/mol, XLogP of 0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoyl-2-pyridinyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide;formic acid is sourced from PubChem (CID 154913462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).