N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide

C26H24N6O3 — CID 126598645

IUPACN-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide
SMILESCc1cc([N+](=O)[O-])c(NC(=O)c2cnc3cc(N4CCNCC4)ccc3c2)nc1-c1ccccc1
InChIInChI=1S/C26H24N6O3/c1-17-13-23(32(34)35)25(29-24(17)18-5-3-2-4-6-18)30-26(33)20-14-19-7-8-21(15-22(19)28-16-20)31-11-9-27-10-12-31/h2-8,13-16,27H,9-12H2,1H3,(H,29,30,33)
InChIKeyVHPWCCQWAYAWMJ-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.18
Rot. Bonds5

About N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide

N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide (PubChem CID 126598645) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide
PubChem CID126598645
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC NameN-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide
SMILESCc1cc([N+](=O)[O-])c(NC(=O)c2cnc3cc(N4CCNCC4)ccc3c2)nc1-c1ccccc1
InChIInChI=1S/C26H24N6O3/c1-17-13-23(32(34)35)25(29-24(17)18-5-3-2-4-6-18)30-26(33)20-14-19-7-8-21(15-22(19)28-16-20)31-11-9-27-10-12-31/h2-8,13-16,27H,9-12H2,1H3,(H,29,30,33)
InChIKeyVHPWCCQWAYAWMJ-UHFFFAOYSA-N
XLogP4.18
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
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-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide?
The IUPAC name of N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide (CID 126598645) is N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide.
What is the SMILES notation for N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide?
The canonical SMILES for N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide is Cc1cc([N+](=O)[O-])c(NC(=O)c2cnc3cc(N4CCNCC4)ccc3c2)nc1-c1ccccc1.
What is the InChIKey of N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide?
The InChIKey is VHPWCCQWAYAWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-17-13-23(32(34)35)25(29-24(17)18-5-3-2-4-6-18)30-26(33)20-14-19-7-8-21(15-22(19)28-16-20)31-11-9-27-10-12-31/h2-8,13-16,27H,9-12H2,1H3,(H,29,30,33).
What are the key properties of N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide?
N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 126598645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).