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

C19H22N6O4 — CID 18362813

IUPAC6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(C(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)nc1
InChIInChI=1S/C19H22N6O4/c1-13(2)22-18(26)14-5-6-15(21-12-14)19(27)24-10-8-23(9-11-24)17-16(25(28)29)4-3-7-20-17/h3-7,12-13H,8-11H2,1-2H3,(H,22,26)
InChIKeySCRGSVPMIKPJDE-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.49
Rot. Bonds5

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

6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 18362813) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide
PubChem CID18362813
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(C(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)nc1
InChIInChI=1S/C19H22N6O4/c1-13(2)22-18(26)14-5-6-15(21-12-14)19(27)24-10-8-23(9-11-24)17-16(25(28)29)4-3-7-20-17/h3-7,12-13H,8-11H2,1-2H3,(H,22,26)
InChIKeySCRGSVPMIKPJDE-UHFFFAOYSA-N
XLogP1.49
TPSA121.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.49
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'}

Analyze 6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide (CID 18362813) is 6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide is CC(C)NC(=O)c1ccc(C(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)nc1.
What is the InChIKey of 6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is SCRGSVPMIKPJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-13(2)22-18(26)14-5-6-15(21-12-14)19(27)24-10-8-23(9-11-24)17-16(25(28)29)4-3-7-20-17/h3-7,12-13H,8-11H2,1-2H3,(H,22,26).
What are the key properties of 6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide?
6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 18362813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).