[4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate

C37H51N4O6P — CID 67284146

About [4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate

[4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate (PubChem CID 67284146) has the molecular formula C37H51N4O6P and a molecular weight of 678.81 g/mol. Its IUPAC name is [4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate
• PubChem CID: 67284146
• Molecular Formula: C37H51N4O6P
• Molecular Weight: 678.81 g/mol
• Exact Mass: 678.35
• IUPAC Name: [4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate
• SMILES: CCN(CCCOc1ccc(-c2cccc(C(=O)NC3CC3)c2)c2c1[nH]c1ncc(C)cc12)C(C(OP(=O)(O)O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C37H51N4O6P/c1-9-41(32(36(3,4)5)33(37(6,7)8)47-48(43,44)45)18-11-19-46-29-17-16-27(30-28-20-23(2)22-38-34(28)40-31(29)30)24-12-10-13-25(21-24)35(42)39-26-14-15-26/h10,12-13,16-17,20-22,26,32-33H,9,11,14-15,18-19H2,1-8H3,(H,38,40)(H,39,42)(H2,43,44,45)
• InChIKey: NXWQWUUERFWJOL-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 137.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.81
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate?

The IUPAC name of [4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate (CID 67284146) is [4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate?

The canonical SMILES for [4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate is CCN(CCCOc1ccc(-c2cccc(C(=O)NC3CC3)c2)c2c1[nH]c1ncc(C)cc12)C(C(OP(=O)(O)O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate?

The InChIKey is NXWQWUUERFWJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N4O6P/c1-9-41(32(36(3,4)5)33(37(6,7)8)47-48(43,44)45)18-11-19-46-29-17-16-27(30-28-20-23(2)22-38-34(28)40-31(29)30)24-12-10-13-25(21-24)35(42)39-26-14-15-26/h10,12-13,16-17,20-22,26,32-33H,9,11,14-15,18-19H2,1-8H3,(H,38,40)(H,39,42)(H2,43,44,45).

What are the key properties of [4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate?

[4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate has a molecular weight of 678.81 g/mol, XLogP of 7.61, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[5-[3-(cyclopropylcarbamoyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2,5,5-tetramethylhexan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 67284146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).