Azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen

C₃₀H₆₁N₁₁O₂ — CID 158896267

About Azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen

Azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen (PubChem CID 158896267) has the molecular formula C₃₀H₆₁N₁₁O₂ and a molecular weight of 607.89 g/mol. Its IUPAC name is azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: Azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen
• PubChem CID: 158896267
• Molecular Formula: C₃₀H₆₁N₁₁O₂
• Molecular Weight: 607.89 g/mol
• Exact Mass: 607.50
• IUPAC Name: azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen
• SMILES: N.N.N.N.O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O)C12CC3CC(CC(C3)C1)C2.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C30H41N7O2.4H3N.4H2/c38-25-16-23(7-8-24(25)32-26(39)30-17-20-13-21(18-30)15-22(14-20)19-30)31-27-33-28(36-9-3-1-4-10-36)35-29(34-27)37-11-5-2-6-12-37;;;;;;;;/h7-8,16,20-22,38H,1-6,9-15,17-19H2,(H,32,39)(H,31,33,34,35);4*1H3;4*1H
• InChIKey: XRIBZGLOVJSXIS-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 246.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	607.89
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen?

The IUPAC name of Azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen (CID 158896267) is azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for Azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen?

The canonical SMILES for Azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen is N.N.N.N.O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O)C12CC3CC(CC(C3)C1)C2.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of Azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen?

The InChIKey is XRIBZGLOVJSXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O2.4H3N.4H2/c38-25-16-23(7-8-24(25)32-26(39)30-17-20-13-21(18-30)15-22(14-20)19-30)31-27-33-28(36-9-3-1-4-10-36)35-29(34-27)37-11-5-2-6-12-37;;;;;;;;/h7-8,16,20-22,38H,1-6,9-15,17-19H2,(H,32,39)(H,31,33,34,35);4*1H3;4*1H.

What are the key properties of Azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen?

Azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen has a molecular weight of 607.89 g/mol, XLogP of 7.09, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158896267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158896267 — identifiers, structure, computed properties (public domain)

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