N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide

C23H26ClN5O2 — CID 11729880

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1
InChIInChI=1S/C23H26ClN5O2/c1-28-6-8-29(9-7-28)14-23(31)27-19-11-16(15-30)10-18(13-19)26-21-4-5-25-22-12-17(24)2-3-20(21)22/h2-5,10-13,30H,6-9,14-15H2,1H3,(H,25,26)(H,27,31)
InChIKeyGZVUFPILWKYDIY-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.31
Rot. Bonds6

About N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 11729880) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID11729880
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1
InChIInChI=1S/C23H26ClN5O2/c1-28-6-8-29(9-7-28)14-23(31)27-19-11-16(15-30)10-18(13-19)26-21-4-5-25-22-12-17(24)2-3-20(21)22/h2-5,10-13,30H,6-9,14-15H2,1H3,(H,25,26)(H,27,31)
InChIKeyGZVUFPILWKYDIY-UHFFFAOYSA-N
XLogP3.31
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 11729880) is N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is GZVUFPILWKYDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-28-6-8-29(9-7-28)14-23(31)27-19-11-16(15-30)10-18(13-19)26-21-4-5-25-22-12-17(24)2-3-20(21)22/h2-5,10-13,30H,6-9,14-15H2,1H3,(H,25,26)(H,27,31).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 439.95 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 11729880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).