N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H38N4O8 — CID 171670247

About N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670247) has the molecular formula C26H38N4O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171670247
• Molecular Formula: C26H38N4O8
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: COCCCN(Cc1cnn(C2CCCCC2)c1)Cc1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H30N4O.C6H8O7/c1-25-13-7-12-23(17-19-8-5-6-11-21-19)15-18-14-22-24(16-18)20-9-3-2-4-10-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,8,11,14,16,20H,2-4,7,9-10,12-13,15,17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: IZIQXSJUUMUKGO-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 175.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670247) is N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is COCCCN(Cc1cnn(C2CCCCC2)c1)Cc1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is IZIQXSJUUMUKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.C6H8O7/c1-25-13-7-12-23(17-19-8-5-6-11-21-19)15-18-14-22-24(16-18)20-9-3-2-4-10-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,8,11,14,16,20H,2-4,7,9-10,12-13,15,17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 534.61 g/mol, XLogP of 2.57, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-cyclohexylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).