2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide

C29H33N3O2 — CID 10217065

IUPAC2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCc3cccc(O)c3)ccc12
InChIInChI=1S/C29H33N3O2/c33-23-4-1-3-19(14-23)9-10-30-27-8-7-24-25(31-27)5-2-6-26(24)32-28(34)18-29-15-20-11-21(16-29)13-22(12-20)17-29/h1-8,14,20-22,33H,9-13,15-18H2,(H,30,31)(H,32,34)
InChIKeyWPSHHKQOZHFBCO-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.14
Rot. Bonds7

About 2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide (PubChem CID 10217065) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide
PubChem CID10217065
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCc3cccc(O)c3)ccc12
InChIInChI=1S/C29H33N3O2/c33-23-4-1-3-19(14-23)9-10-30-27-8-7-24-25(31-27)5-2-6-26(24)32-28(34)18-29-15-20-11-21(16-29)13-22(12-20)17-29/h1-8,14,20-22,33H,9-13,15-18H2,(H,30,31)(H,32,34)
InChIKeyWPSHHKQOZHFBCO-UHFFFAOYSA-N
XLogP6.14
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide (CID 10217065) is 2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCc3cccc(O)c3)ccc12.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide?
The InChIKey is WPSHHKQOZHFBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c33-23-4-1-3-19(14-23)9-10-30-27-8-7-24-25(31-27)5-2-6-26(24)32-28(34)18-29-15-20-11-21(16-29)13-22(12-20)17-29/h1-8,14,20-22,33H,9-13,15-18H2,(H,30,31)(H,32,34).
What are the key properties of 2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide has a molecular weight of 455.60 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[2-(3-hydroxyphenyl)ethylamino]quinolin-5-yl]acetamide is sourced from PubChem (CID 10217065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).