ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate

C27H30N6O4 — CID 169376759

About ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate

ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 169376759) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
• PubChem CID: 169376759
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
• SMILES: CCOC(=O)C(Cc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C27H30N6O4/c1-2-37-24(36)21(32-22(34)19-8-4-5-9-20(19)23(32)35)16-17-10-12-18(13-11-17)33-26(29)30-25(28)31-27(33)14-6-3-7-15-27/h4-5,8-13,21H,2-3,6-7,14-16H2,1H3,(H4,28,29,30,31)
• InChIKey: VKHCTEQPNXVBDX-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 143.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?

The IUPAC name of ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 169376759) is ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate.

What is the SMILES notation for ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?

The canonical SMILES for ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate is CCOC(=O)C(Cc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?

The InChIKey is VKHCTEQPNXVBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-2-37-24(36)21(32-22(34)19-8-4-5-9-20(19)23(32)35)16-17-10-12-18(13-11-17)33-26(29)30-25(28)31-27(33)14-6-3-7-15-27/h4-5,8-13,21H,2-3,6-7,14-16H2,1H3,(H4,28,29,30,31).

What are the key properties of ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?

ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 502.58 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 169376759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).