2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide

C26H35ClN4O — CID 10152213

IUPAC2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide
SMILESCNCCCN(C)c1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1
InChIInChI=1S/C26H35ClN4O/c1-28-8-3-9-31(2)23-7-4-20-22(29-23)6-5-21(27)25(20)30-24(32)16-26-13-17-10-18(14-26)12-19(11-17)15-26/h4-7,17-19,28H,3,8-16H2,1-2H3,(H,30,32)
InChIKeySYWKFFXAZVHMRE-UHFFFAOYSA-N
MW455.05 g/mol
LogP5.48
Rot. Bonds8

About 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide (PubChem CID 10152213) has the molecular formula C26H35ClN4O and a molecular weight of 455.05 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide
PubChem CID10152213
Molecular FormulaC26H35ClN4O
Molecular Weight455.05 g/mol
Exact Mass454.25
IUPAC Name2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide
SMILESCNCCCN(C)c1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1
InChIInChI=1S/C26H35ClN4O/c1-28-8-3-9-31(2)23-7-4-20-22(29-23)6-5-21(27)25(20)30-24(32)16-26-13-17-10-18(14-26)12-19(11-17)15-26/h4-7,17-19,28H,3,8-16H2,1-2H3,(H,30,32)
InChIKeySYWKFFXAZVHMRE-UHFFFAOYSA-N
XLogP5.48
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.05
LogP ≤ 55.48
H-Bond Donors ≤ 52
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-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide (CID 10152213) is 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide is CNCCCN(C)c1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1.
What is the InChIKey of 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide?
The InChIKey is SYWKFFXAZVHMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O/c1-28-8-3-9-31(2)23-7-4-20-22(29-23)6-5-21(27)25(20)30-24(32)16-26-13-17-10-18(14-26)12-19(11-17)15-26/h4-7,17-19,28H,3,8-16H2,1-2H3,(H,30,32).
What are the key properties of 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide has a molecular weight of 455.05 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide is sourced from PubChem (CID 10152213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).