2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide

C28H37ClN4O2 — CID 45270588

IUPAC2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(CN3CCN(CCO)CC3)ccc12
InChIInChI=1S/C28H37ClN4O2/c29-24-3-4-25-23(2-1-22(30-25)18-33-7-5-32(6-8-33)9-10-34)27(24)31-26(35)17-28-14-19-11-20(15-28)13-21(12-19)16-28/h1-4,19-21,34H,5-18H2,(H,31,35)
InChIKeyJPGQURIKAYHUIV-UHFFFAOYSA-N
MW497.08 g/mol
LogP4.54
Rot. Bonds7

About 2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide (PubChem CID 45270588) has the molecular formula C28H37ClN4O2 and a molecular weight of 497.08 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide
PubChem CID45270588
Molecular FormulaC28H37ClN4O2
Molecular Weight497.08 g/mol
Exact Mass496.26
IUPAC Name2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(CN3CCN(CCO)CC3)ccc12
InChIInChI=1S/C28H37ClN4O2/c29-24-3-4-25-23(2-1-22(30-25)18-33-7-5-32(6-8-33)9-10-34)27(24)31-26(35)17-28-14-19-11-20(15-28)13-21(12-19)16-28/h1-4,19-21,34H,5-18H2,(H,31,35)
InChIKeyJPGQURIKAYHUIV-UHFFFAOYSA-N
XLogP4.54
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.08
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide (CID 45270588) is 2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(CN3CCN(CCO)CC3)ccc12.
What is the InChIKey of 2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide?
The InChIKey is JPGQURIKAYHUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O2/c29-24-3-4-25-23(2-1-22(30-25)18-33-7-5-32(6-8-33)9-10-34)27(24)31-26(35)17-28-14-19-11-20(15-28)13-21(12-19)16-28/h1-4,19-21,34H,5-18H2,(H,31,35).
What are the key properties of 2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide has a molecular weight of 497.08 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[6-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-5-yl]acetamide is sourced from PubChem (CID 45270588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).