N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide

C28H35ClN4O2 — CID 10885536

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide
SMILESCC1CCN(CCCCCC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1
InChIInChI=1S/C28H35ClN4O2/c1-20-9-13-33(14-10-20)12-4-2-3-5-28(35)32-24-16-21(19-34)15-23(18-24)31-26-8-11-30-27-17-22(29)6-7-25(26)27/h6-8,11,15-18,20,34H,2-5,9-10,12-14,19H2,1H3,(H,30,31)(H,32,35)
InChIKeyDJYLVGCLAJCMBX-UHFFFAOYSA-N
MW495.07 g/mol
LogP6.35
Rot. Bonds10

About N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide

N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide (PubChem CID 10885536) has the molecular formula C28H35ClN4O2 and a molecular weight of 495.07 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide
PubChem CID10885536
Molecular FormulaC28H35ClN4O2
Molecular Weight495.07 g/mol
Exact Mass494.24
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide
SMILESCC1CCN(CCCCCC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1
InChIInChI=1S/C28H35ClN4O2/c1-20-9-13-33(14-10-20)12-4-2-3-5-28(35)32-24-16-21(19-34)15-23(18-24)31-26-8-11-30-27-17-22(29)6-7-25(26)27/h6-8,11,15-18,20,34H,2-5,9-10,12-14,19H2,1H3,(H,30,31)(H,32,35)
InChIKeyDJYLVGCLAJCMBX-UHFFFAOYSA-N
XLogP6.35
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.07
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide 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 N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide (CID 10885536) is N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide is CC1CCN(CCCCCC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide?
The InChIKey is DJYLVGCLAJCMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O2/c1-20-9-13-33(14-10-20)12-4-2-3-5-28(35)32-24-16-21(19-34)15-23(18-24)31-26-8-11-30-27-17-22(29)6-7-25(26)27/h6-8,11,15-18,20,34H,2-5,9-10,12-14,19H2,1H3,(H,30,31)(H,32,35).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide?
N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide has a molecular weight of 495.07 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-6-(4-methylpiperidin-1-yl)hexanamide is sourced from PubChem (CID 10885536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).