N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

C26H35ClN4 — CID 46929561

IUPACN-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(C4C5CC6CC(C5)CC4C6)CC3)ccnc2c1
InChIInChI=1S/C26H35ClN4/c27-22-2-3-23-24(4-6-29-25(23)17-22)28-5-1-7-30-8-10-31(11-9-30)26-20-13-18-12-19(15-20)16-21(26)14-18/h2-4,6,17-21,26H,1,5,7-16H2,(H,28,29)
InChIKeyVSFJFRGRJCHPPX-UHFFFAOYSA-N
MW439.05 g/mol
LogP5.13
Rot. Bonds6

About N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (PubChem CID 46929561) has the molecular formula C26H35ClN4 and a molecular weight of 439.05 g/mol. Its IUPAC name is N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
PubChem CID46929561
Molecular FormulaC26H35ClN4
Molecular Weight439.05 g/mol
Exact Mass438.26
IUPAC NameN-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(C4C5CC6CC(C5)CC4C6)CC3)ccnc2c1
InChIInChI=1S/C26H35ClN4/c27-22-2-3-23-24(4-6-29-25(23)17-22)28-5-1-7-30-8-10-31(11-9-30)26-20-13-18-12-19(15-20)16-21(26)14-18/h2-4,6,17-21,26H,1,5,7-16H2,(H,28,29)
InChIKeyVSFJFRGRJCHPPX-UHFFFAOYSA-N
XLogP5.13
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.05
LogP ≤ 55.13
H-Bond Donors ≤ 51
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 N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (CID 46929561) is N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is Clc1ccc2c(NCCCN3CCN(C4C5CC6CC(C5)CC4C6)CC3)ccnc2c1.
What is the InChIKey of N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The InChIKey is VSFJFRGRJCHPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4/c27-22-2-3-23-24(4-6-29-25(23)17-22)28-5-1-7-30-8-10-31(11-9-30)26-20-13-18-12-19(15-20)16-21(26)14-18/h2-4,6,17-21,26H,1,5,7-16H2,(H,28,29).
What are the key properties of N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine has a molecular weight of 439.05 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 46929561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).