N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide

C20H24N6O4 — CID 18362798

IUPACN-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide
SMILESCC(C)CNC(=O)c1ccc(C(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)nc1
InChIInChI=1S/C20H24N6O4/c1-14(2)12-23-19(27)15-5-6-16(22-13-15)20(28)25-10-8-24(9-11-25)18-17(26(29)30)4-3-7-21-18/h3-7,13-14H,8-12H2,1-2H3,(H,23,27)
InChIKeyXITGTJKYAMGULV-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.73
Rot. Bonds6

About N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide

N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 18362798) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide
PubChem CID18362798
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC NameN-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide
SMILESCC(C)CNC(=O)c1ccc(C(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)nc1
InChIInChI=1S/C20H24N6O4/c1-14(2)12-23-19(27)15-5-6-16(22-13-15)20(28)25-10-8-24(9-11-25)18-17(26(29)30)4-3-7-21-18/h3-7,13-14H,8-12H2,1-2H3,(H,23,27)
InChIKeyXITGTJKYAMGULV-UHFFFAOYSA-N
XLogP1.73
TPSA121.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide (CID 18362798) is N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide is CC(C)CNC(=O)c1ccc(C(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)nc1.
What is the InChIKey of N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is XITGTJKYAMGULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-14(2)12-23-19(27)15-5-6-16(22-13-15)20(28)25-10-8-24(9-11-25)18-17(26(29)30)4-3-7-21-18/h3-7,13-14H,8-12H2,1-2H3,(H,23,27).
What are the key properties of N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 18362798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).