4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide

C28H28N6O2 — CID 136634672

About 4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide

4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide (PubChem CID 136634672) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
• PubChem CID: 136634672
• Molecular Formula: C28H28N6O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: 4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
• SMILES: CCn1nc(-c2ccccn2)c2c1NC(=O)CCC2c1ccc(C(=O)Nc2cccnc2C)cc1C
• InChI: InChI=1S/C28H28N6O2/c1-4-34-27-25(26(33-34)23-8-5-6-14-30-23)21(12-13-24(35)32-27)20-11-10-19(16-17(20)2)28(36)31-22-9-7-15-29-18(22)3/h5-11,14-16,21H,4,12-13H2,1-3H3,(H,31,36)(H,32,35)
• InChIKey: MJBJUXNSFDJHFJ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?

The IUPAC name of 4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide (CID 136634672) is 4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide.

What is the SMILES notation for 4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?

The canonical SMILES for 4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide is CCn1nc(-c2ccccn2)c2c1NC(=O)CCC2c1ccc(C(=O)Nc2cccnc2C)cc1C.

What is the InChIKey of 4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?

The InChIKey is MJBJUXNSFDJHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-4-34-27-25(26(33-34)23-8-5-6-14-30-23)21(12-13-24(35)32-27)20-11-10-19(16-17(20)2)28(36)31-22-9-7-15-29-18(22)3/h5-11,14-16,21H,4,12-13H2,1-3H3,(H,31,36)(H,32,35).

What are the key properties of 4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?

4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide has a molecular weight of 480.57 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 136634672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).