2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide

C34H43N3O2 — CID 69071967

IUPAC2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide
SMILESCC(C)C(C)(CCc1cccc(O)c1)Nc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1
InChIInChI=1S/C34H43N3O2/c1-22(2)33(3,13-12-23-6-4-7-27(38)17-23)37-31-11-10-28-29(35-31)8-5-9-30(28)36-32(39)21-34-18-24-14-25(19-34)16-26(15-24)20-34/h4-11,17,22,24-26,38H,12-16,18-21H2,1-3H3,(H,35,37)(H,36,39)
InChIKeyNRBOSAJIBJPAOH-UHFFFAOYSA-N
MW525.74 g/mol
LogP7.94
Rot. Bonds9

About 2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide (PubChem CID 69071967) has the molecular formula C34H43N3O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide
PubChem CID69071967
Molecular FormulaC34H43N3O2
Molecular Weight525.74 g/mol
Exact Mass525.34
IUPAC Name2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide
SMILESCC(C)C(C)(CCc1cccc(O)c1)Nc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1
InChIInChI=1S/C34H43N3O2/c1-22(2)33(3,13-12-23-6-4-7-27(38)17-23)37-31-11-10-28-29(35-31)8-5-9-30(28)36-32(39)21-34-18-24-14-25(19-34)16-26(15-24)20-34/h4-11,17,22,24-26,38H,12-16,18-21H2,1-3H3,(H,35,37)(H,36,39)
InChIKeyNRBOSAJIBJPAOH-UHFFFAOYSA-N
XLogP7.94
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide (CID 69071967) is 2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide is CC(C)C(C)(CCc1cccc(O)c1)Nc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide?
The InChIKey is NRBOSAJIBJPAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O2/c1-22(2)33(3,13-12-23-6-4-7-27(38)17-23)37-31-11-10-28-29(35-31)8-5-9-30(28)36-32(39)21-34-18-24-14-25(19-34)16-26(15-24)20-34/h4-11,17,22,24-26,38H,12-16,18-21H2,1-3H3,(H,35,37)(H,36,39).
What are the key properties of 2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide has a molecular weight of 525.74 g/mol, XLogP of 7.94, 9 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-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide is sourced from PubChem (CID 69071967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).