2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide

C30H36N4O2 — CID 10152112

IUPAC2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCNCc3ccccc3O)ccc12
InChIInChI=1S/C30H36N4O2/c35-27-7-2-1-4-23(27)19-31-10-11-32-28-9-8-24-25(33-28)5-3-6-26(24)34-29(36)18-30-15-20-12-21(16-30)14-22(13-20)17-30/h1-9,20-22,31,35H,10-19H2,(H,32,33)(H,34,36)
InChIKeyLQOKKYBXYVBRTJ-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.69
Rot. Bonds9

About 2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide (PubChem CID 10152112) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide
PubChem CID10152112
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCNCc3ccccc3O)ccc12
InChIInChI=1S/C30H36N4O2/c35-27-7-2-1-4-23(27)19-31-10-11-32-28-9-8-24-25(33-28)5-3-6-26(24)34-29(36)18-30-15-20-12-21(16-30)14-22(13-20)17-30/h1-9,20-22,31,35H,10-19H2,(H,32,33)(H,34,36)
InChIKeyLQOKKYBXYVBRTJ-UHFFFAOYSA-N
XLogP5.69
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide (CID 10152112) is 2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCNCc3ccccc3O)ccc12.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide?
The InChIKey is LQOKKYBXYVBRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c35-27-7-2-1-4-23(27)19-31-10-11-32-28-9-8-24-25(33-28)5-3-6-26(24)34-29(36)18-30-15-20-12-21(16-30)14-22(13-20)17-30/h1-9,20-22,31,35H,10-19H2,(H,32,33)(H,34,36).
What are the key properties of 2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide has a molecular weight of 484.64 g/mol, XLogP of 5.69, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[2-[(2-hydroxyphenyl)methylamino]ethylamino]quinolin-5-yl]acetamide is sourced from PubChem (CID 10152112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).