N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide

C25H34N6O4 — CID 91604841

IUPACN-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide
SMILESCC(C)CC(C)CC(C)NC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3[N+](=O)[O-])C2)nn1
InChIInChI=1S/C25H34N6O4/c1-17(2)14-18(3)15-19(4)26-24(32)21-10-11-23(28-27-21)29-12-7-13-30(16-29)25(33)20-8-5-6-9-22(20)31(34)35/h5-6,8-11,17-19H,7,12-16H2,1-4H3,(H,26,32)
InChIKeyMUSKUNJAHYRQTJ-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.89
Rot. Bonds9

About N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide

N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide (PubChem CID 91604841) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide
PubChem CID91604841
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC NameN-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide
SMILESCC(C)CC(C)CC(C)NC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3[N+](=O)[O-])C2)nn1
InChIInChI=1S/C25H34N6O4/c1-17(2)14-18(3)15-19(4)26-24(32)21-10-11-23(28-27-21)29-12-7-13-30(16-29)25(33)20-8-5-6-9-22(20)31(34)35/h5-6,8-11,17-19H,7,12-16H2,1-4H3,(H,26,32)
InChIKeyMUSKUNJAHYRQTJ-UHFFFAOYSA-N
XLogP3.89
TPSA121.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.89
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-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide (CID 91604841) is N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide is CC(C)CC(C)CC(C)NC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3[N+](=O)[O-])C2)nn1.
What is the InChIKey of N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide?
The InChIKey is MUSKUNJAHYRQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-17(2)14-18(3)15-19(4)26-24(32)21-10-11-23(28-27-21)29-12-7-13-30(16-29)25(33)20-8-5-6-9-22(20)31(34)35/h5-6,8-11,17-19H,7,12-16H2,1-4H3,(H,26,32).
What are the key properties of N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide?
N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 91604841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).