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

C29H36N4O2 — CID 69065834

IUPAC2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCCNCc3ccco3)ccc12
InChIInChI=1S/C29H36N4O2/c34-28(18-29-15-20-12-21(16-29)14-22(13-20)17-29)33-26-6-1-5-25-24(26)7-8-27(32-25)31-10-3-9-30-19-23-4-2-11-35-23/h1-2,4-8,11,20-22,30H,3,9-10,12-19H2,(H,31,32)(H,33,34)
InChIKeyRVKPUGHAFHZUBM-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.96
Rot. Bonds10

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

2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide (PubChem CID 69065834) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide
PubChem CID69065834
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCCNCc3ccco3)ccc12
InChIInChI=1S/C29H36N4O2/c34-28(18-29-15-20-12-21(16-29)14-22(13-20)17-29)33-26-6-1-5-25-24(26)7-8-27(32-25)31-10-3-9-30-19-23-4-2-11-35-23/h1-2,4-8,11,20-22,30H,3,9-10,12-19H2,(H,31,32)(H,33,34)
InChIKeyRVKPUGHAFHZUBM-UHFFFAOYSA-N
XLogP5.96
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide (CID 69065834) is 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCCNCc3ccco3)ccc12.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide?
The InChIKey is RVKPUGHAFHZUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c34-28(18-29-15-20-12-21(16-29)14-22(13-20)17-29)33-26-6-1-5-25-24(26)7-8-27(32-25)31-10-3-9-30-19-23-4-2-11-35-23/h1-2,4-8,11,20-22,30H,3,9-10,12-19H2,(H,31,32)(H,33,34).
What are the key properties of 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide has a molecular weight of 472.63 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide is sourced from PubChem (CID 69065834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).