2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride

C25H35Cl3N4O2 — CID 69071923

IUPAC2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride
SMILESCl.Cl.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(NCCNCCO)ccc12
InChIInChI=1S/C25H33ClN4O2.2ClH/c26-20-2-3-21-19(1-4-22(29-21)28-6-5-27-7-8-31)24(20)30-23(32)15-25-12-16-9-17(13-25)11-18(10-16)14-25;;/h1-4,16-18,27,31H,5-15H2,(H,28,29)(H,30,32);2*1H
InChIKeyAOZWTEBEDNDWNP-UHFFFAOYSA-N
MW529.94 g/mol
LogP5.27
Rot. Bonds9

About 2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride

2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride (PubChem CID 69071923) has the molecular formula C25H35Cl3N4O2 and a molecular weight of 529.94 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride
PubChem CID69071923
Molecular FormulaC25H35Cl3N4O2
Molecular Weight529.94 g/mol
Exact Mass528.18
IUPAC Name2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride
SMILESCl.Cl.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(NCCNCCO)ccc12
InChIInChI=1S/C25H33ClN4O2.2ClH/c26-20-2-3-21-19(1-4-22(29-21)28-6-5-27-7-8-31)24(20)30-23(32)15-25-12-16-9-17(13-25)11-18(10-16)14-25;;/h1-4,16-18,27,31H,5-15H2,(H,28,29)(H,30,32);2*1H
InChIKeyAOZWTEBEDNDWNP-UHFFFAOYSA-N
XLogP5.27
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.94
LogP ≤ 55.27
H-Bond Donors ≤ 54
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-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride?
The IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride (CID 69071923) is 2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride?
The canonical SMILES for 2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride is Cl.Cl.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(NCCNCCO)ccc12.
What is the InChIKey of 2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride?
The InChIKey is AOZWTEBEDNDWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O2.2ClH/c26-20-2-3-21-19(1-4-22(29-21)28-6-5-27-7-8-31)24(20)30-23(32)15-25-12-16-9-17(13-25)11-18(10-16)14-25;;/h1-4,16-18,27,31H,5-15H2,(H,28,29)(H,30,32);2*1H.
What are the key properties of 2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride?
2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride has a molecular weight of 529.94 g/mol, XLogP of 5.27, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride is sourced from PubChem (CID 69071923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).