(2S)-2-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

C24H31N5O4 — CID 154277818

About (2S)-2-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

(2S)-2-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 154277818) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2S)-2-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
• PubChem CID: 154277818
• Molecular Formula: C24H31N5O4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.24
• IUPAC Name: (2S)-2-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
• SMILES: COc1ccc([C@@H](CN2CCN(CCCc3ccc4c(n3)NCCCC4)C2=O)C(=O)O)cn1
• InChI: InChI=1S/C24H31N5O4/c1-33-21-10-8-18(15-26-21)20(23(30)31)16-29-14-13-28(24(29)32)12-4-6-19-9-7-17-5-2-3-11-25-22(17)27-19/h7-10,15,20H,2-6,11-14,16H2,1H3,(H,25,27)(H,30,31)/t20-/m1/s1
• InChIKey: BHXXVNOWZUEXCT-HXUWFJFHSA-N
• XLogP: 2.77
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 154277818) is (2S)-2-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is COc1ccc([C@@H](CN2CCN(CCCc3ccc4c(n3)NCCCC4)C2=O)C(=O)O)cn1.

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

The InChIKey is BHXXVNOWZUEXCT-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-33-21-10-8-18(15-26-21)20(23(30)31)16-29-14-13-28(24(29)32)12-4-6-19-9-7-17-5-2-3-11-25-22(17)27-19/h7-10,15,20H,2-6,11-14,16H2,1H3,(H,25,27)(H,30,31)/t20-/m1/s1.

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

(2S)-2-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 453.54 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 154277818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).