3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid

C19H28N4O3 — CID 142076914

About 3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid

3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid (PubChem CID 142076914) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid
• PubChem CID: 142076914
• Molecular Formula: C19H28N4O3
• Molecular Weight: 360.46 g/mol
• Exact Mass: 360.22
• IUPAC Name: 3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid
• SMILES: CC1CCCc2ccc(CCCN3CCN(CCC(=O)O)C3=O)nc2N1
• InChI: InChI=1S/C19H28N4O3/c1-14-4-2-5-15-7-8-16(21-18(15)20-14)6-3-10-22-12-13-23(19(22)26)11-9-17(24)25/h7-8,14H,2-6,9-13H2,1H3,(H,20,21)(H,24,25)
• InChIKey: HTHHORRZFCIOQX-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.46
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid?

The IUPAC name of 3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid (CID 142076914) is 3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid?

The canonical SMILES for 3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid is CC1CCCc2ccc(CCCN3CCN(CCC(=O)O)C3=O)nc2N1.

What is the InChIKey of 3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid?

The InChIKey is HTHHORRZFCIOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-14-4-2-5-15-7-8-16(21-18(15)20-14)6-3-10-22-12-13-23(19(22)26)11-9-17(24)25/h7-8,14H,2-6,9-13H2,1H3,(H,20,21)(H,24,25).

What are the key properties of 3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid?

3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid has a molecular weight of 360.46 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 142076914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).