1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid

C26H32N5O6P — CID 73438364

About 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid

1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid (PubChem CID 73438364) has the molecular formula C26H32N5O6P and a molecular weight of 541.55 g/mol. Its IUPAC name is 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid.

Molecular Properties

• Compound Name: 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid
• PubChem CID: 73438364
• Molecular Formula: C26H32N5O6P
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.21
• IUPAC Name: 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid
• SMILES: CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1.O=P(O)(O)O
• InChI: InChI=1S/C26H29N5O2.H3O4P/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30;1-5(2,3)4/h2-8,13,17,19H,9-12,14-16,27H2,1H3;(H3,1,2,3,4)
• InChIKey: CUWBRKOFNZJCGU-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 156.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid?

The IUPAC name of 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid (CID 73438364) is 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid.

What is the SMILES notation for 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid?

The canonical SMILES for 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid is CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1.O=P(O)(O)O.

What is the InChIKey of 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid?

The InChIKey is CUWBRKOFNZJCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2.H3O4P/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30;1-5(2,3)4/h2-8,13,17,19H,9-12,14-16,27H2,1H3;(H3,1,2,3,4).

What are the key properties of 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid?

1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid has a molecular weight of 541.55 g/mol, XLogP of 2.99, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid is sourced from PubChem (CID 73438364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).