5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide

C22H26N4O3 — CID 126648655

About 5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide

5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide (PubChem CID 126648655) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide
• PubChem CID: 126648655
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide
• SMILES: CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccc3c(c2)CCNCC3)c1=O
• InChI: InChI=1S/C22H26N4O3/c1-23-21(28)19-11-17(20(27)25-18-4-5-18)13-26(22(19)29)12-14-2-3-15-6-8-24-9-7-16(15)10-14/h2-3,10-11,13,18,24H,4-9,12H2,1H3,(H,23,28)(H,25,27)
• InChIKey: HYFWPBUJQMLLNF-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 92.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide?

The IUPAC name of 5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide (CID 126648655) is 5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide.

What is the SMILES notation for 5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide?

The canonical SMILES for 5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide is CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccc3c(c2)CCNCC3)c1=O.

What is the InChIKey of 5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide?

The InChIKey is HYFWPBUJQMLLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-23-21(28)19-11-17(20(27)25-18-4-5-18)13-26(22(19)29)12-14-2-3-15-6-8-24-9-7-16(15)10-14/h2-3,10-11,13,18,24H,4-9,12H2,1H3,(H,23,28)(H,25,27).

What are the key properties of 5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide?

5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide has a molecular weight of 394.48 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-cyclopropyl-3-N-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethyl)pyridine-3,5-dicarboxamide is sourced from PubChem (CID 126648655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).