ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate

C26H33N7O3 — CID 86594403

About ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate

ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate (PubChem CID 86594403) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate
• PubChem CID: 86594403
• Molecular Formula: C26H33N7O3
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.26
• IUPAC Name: ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate
• SMILES: CCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CCN(CCCc2ccc3c(n2)NCCC3)/C1=N\C#N
• InChI: InChI=1S/C26H33N7O3/c1-3-36-24(34)16-22(20-9-11-23(35-2)29-17-20)33-15-14-32(26(33)30-18-27)13-5-7-21-10-8-19-6-4-12-28-25(19)31-21/h8-11,17,22H,3-7,12-16H2,1-2H3,(H,28,31)/b30-26+/t22-/m0/s1
• InChIKey: HRARDJZIAVWYMN-UKSQQKGKSA-N
• XLogP: 2.93
• TPSA: 115.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate?

The IUPAC name of ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate (CID 86594403) is ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate.

What is the SMILES notation for ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate?

The canonical SMILES for ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate is CCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CCN(CCCc2ccc3c(n2)NCCC3)/C1=N\C#N.

What is the InChIKey of ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate?

The InChIKey is HRARDJZIAVWYMN-UKSQQKGKSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-3-36-24(34)16-22(20-9-11-23(35-2)29-17-20)33-15-14-32(26(33)30-18-27)13-5-7-21-10-8-19-6-4-12-28-25(19)31-21/h8-11,17,22H,3-7,12-16H2,1-2H3,(H,28,31)/b30-26+/t22-/m0/s1.

What are the key properties of ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate?

ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate has a molecular weight of 491.60 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[2-cyanoimino-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate is sourced from PubChem (CID 86594403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).