1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen

C26H27N7O4 — CID 144823910

About 1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen

1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen (PubChem CID 144823910) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen
• PubChem CID: 144823910
• Molecular Formula: C26H27N7O4
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.21
• IUPAC Name: 1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen
• SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC4(CC3)CN4C(=O)c3ccccc3)c12.[H][H]
• InChI: InChI=1S/C26H25N7O4.H2/c1-16-29-15-33(30-16)23-21-20(19(37-2)13-28-23)18(12-27-21)22(34)25(36)31-10-8-26(9-11-31)14-32(26)24(35)17-6-4-3-5-7-17;/h3-7,12-13,15,27H,8-11,14H2,1-2H3;1H
• InChIKey: WQCDOBBUNIKQSQ-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 126.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen?

The IUPAC name of 1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen (CID 144823910) is 1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen.

What is the SMILES notation for 1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen?

The canonical SMILES for 1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC4(CC3)CN4C(=O)c3ccccc3)c12.[H][H].

What is the InChIKey of 1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen?

The InChIKey is WQCDOBBUNIKQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O4.H2/c1-16-29-15-33(30-16)23-21-20(19(37-2)13-28-23)18(12-27-21)22(34)25(36)31-10-8-26(9-11-31)14-32(26)24(35)17-6-4-3-5-7-17;/h3-7,12-13,15,27H,8-11,14H2,1-2H3;1H.

What are the key properties of 1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen?

1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen has a molecular weight of 501.55 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen is sourced from PubChem (CID 144823910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).