2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide

C30H44N4O — CID 71034487

IUPAC2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide
SMILESCCCC(C)CNCCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1
InChIInChI=1S/C30H44N4O/c1-3-6-21(2)20-31-11-5-12-32-28-10-9-25-26(33-28)7-4-8-27(25)34-29(35)19-30-16-22-13-23(17-30)15-24(14-22)18-30/h4,7-10,21-24,31H,3,5-6,11-20H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyTVUSAWFFQYRYLB-UHFFFAOYSA-N
MW476.71 g/mol
LogP6.61
Rot. Bonds12

About 2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide (PubChem CID 71034487) has the molecular formula C30H44N4O and a molecular weight of 476.71 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide
PubChem CID71034487
Molecular FormulaC30H44N4O
Molecular Weight476.71 g/mol
Exact Mass476.35
IUPAC Name2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide
SMILESCCCC(C)CNCCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1
InChIInChI=1S/C30H44N4O/c1-3-6-21(2)20-31-11-5-12-32-28-10-9-25-26(33-28)7-4-8-27(25)34-29(35)19-30-16-22-13-23(17-30)15-24(14-22)18-30/h4,7-10,21-24,31H,3,5-6,11-20H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyTVUSAWFFQYRYLB-UHFFFAOYSA-N
XLogP6.61
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[2-[3-(2-ethylbutylamino)propylamino]quinolin-5-yl]acetamide
CID 69071942
2-(1-adamantyl)-N-[2-[2-(heptylamino)ethylamino]quinolin-5-yl]acetamide
CID 10288775
2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide
CID 69065439
2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide
CID 69065834
2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide
CID 69071957
2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide
CID 10128120
N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide
CID 70971835
2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide
CID 69071967
2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide
CID 10126846
2-(1-adamantyl)-N-[2-[2-aminoethyl(2-hydroxyethyl)amino]quinolin-5-yl]acetamide
CID 10127096
2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride
CID 69071923
2-(1-adamantyl)-N-(2-propan-2-ylphenyl)acetamide
CID 3951233

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide (CID 71034487) is 2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide is CCCC(C)CNCCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide?
The InChIKey is TVUSAWFFQYRYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O/c1-3-6-21(2)20-31-11-5-12-32-28-10-9-25-26(33-28)7-4-8-27(25)34-29(35)19-30-16-22-13-23(17-30)15-24(14-22)18-30/h4,7-10,21-24,31H,3,5-6,11-20H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide has a molecular weight of 476.71 g/mol, XLogP of 6.61, 12 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-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide is sourced from PubChem (CID 71034487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).