2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide

C25H33ClN4O — CID 10238326

IUPAC2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide
SMILESCNCCNCc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1
InChIInChI=1S/C25H33ClN4O/c1-27-6-7-28-15-19-2-3-20-22(29-19)5-4-21(26)24(20)30-23(31)14-25-11-16-8-17(12-25)10-18(9-16)13-25/h2-5,16-18,27-28H,6-15H2,1H3,(H,30,31)
InChIKeyVWNCUUKPDHPDKV-UHFFFAOYSA-N
MW441.02 g/mol
LogP4.74
Rot. Bonds8

About 2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide (PubChem CID 10238326) has the molecular formula C25H33ClN4O and a molecular weight of 441.02 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide
PubChem CID10238326
Molecular FormulaC25H33ClN4O
Molecular Weight441.02 g/mol
Exact Mass440.23
IUPAC Name2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide
SMILESCNCCNCc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1
InChIInChI=1S/C25H33ClN4O/c1-27-6-7-28-15-19-2-3-20-22(29-19)5-4-21(26)24(20)30-23(31)14-25-11-16-8-17(12-25)10-18(9-16)13-25/h2-5,16-18,27-28H,6-15H2,1H3,(H,30,31)
InChIKeyVWNCUUKPDHPDKV-UHFFFAOYSA-N
XLogP4.74
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.74
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide (CID 10238326) is 2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide is CNCCNCc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1.
What is the InChIKey of 2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide?
The InChIKey is VWNCUUKPDHPDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O/c1-27-6-7-28-15-19-2-3-20-22(29-19)5-4-21(26)24(20)30-23(31)14-25-11-16-8-17(12-25)10-18(9-16)13-25/h2-5,16-18,27-28H,6-15H2,1H3,(H,30,31).
What are the key properties of 2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide has a molecular weight of 441.02 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[6-chloro-2-[[2-(methylamino)ethylamino]methyl]quinolin-5-yl]acetamide is sourced from PubChem (CID 10238326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).