cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride

C39H46ClN7O4 — CID 161392374

About cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride

cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride (PubChem CID 161392374) has the molecular formula C39H46ClN7O4 and a molecular weight of 712.30 g/mol. Its IUPAC name is cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride
• PubChem CID: 161392374
• Molecular Formula: C39H46ClN7O4
• Molecular Weight: 712.30 g/mol
• Exact Mass: 711.33
• IUPAC Name: cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1ncccc1C(=O)c1ccccn1.Cl.NCC1CCCCC1.O=c1c2ncccc2c(-c2ccccn2)nn1C1CCCCC1
• InChI: InChI=1S/C18H18N4O.C14H12N2O3.C7H15N.ClH/c23-18-17-14(9-6-12-20-17)16(15-10-4-5-11-19-15)21-22(18)13-7-2-1-3-8-13;1-2-19-14(18)12-10(6-5-9-16-12)13(17)11-7-3-4-8-15-11;8-6-7-4-2-1-3-5-7;/h4-6,9-13H,1-3,7-8H2;3-9H,2H2,1H3;7H,1-6,8H2;1H
• InChIKey: XROMMBFTJOHEPK-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 155.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.30
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride?

The IUPAC name of cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride (CID 161392374) is cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride.

What is the SMILES notation for cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride?

The canonical SMILES for cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride is CCOC(=O)c1ncccc1C(=O)c1ccccn1.Cl.NCC1CCCCC1.O=c1c2ncccc2c(-c2ccccn2)nn1C1CCCCC1.

What is the InChIKey of cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride?

The InChIKey is XROMMBFTJOHEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O.C14H12N2O3.C7H15N.ClH/c23-18-17-14(9-6-12-20-17)16(15-10-4-5-11-19-15)21-22(18)13-7-2-1-3-8-13;1-2-19-14(18)12-10(6-5-9-16-12)13(17)11-7-3-4-8-15-11;8-6-7-4-2-1-3-5-7;/h4-6,9-13H,1-3,7-8H2;3-9H,2H2,1H3;7H,1-6,8H2;1H.

What are the key properties of cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride?

cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride has a molecular weight of 712.30 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylmethanamine;7-cyclohexyl-5-pyridin-2-ylpyrido[2,3-d]pyridazin-8-one;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 161392374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).