4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide

C26H31Cl2N5O — CID 11027492

IUPAC4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide
SMILESO=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2N5O/c27-21-5-3-20(4-6-21)26(34)31-11-2-14-33-17-15-32(16-18-33)13-1-10-29-24-9-12-30-25-19-22(28)7-8-23(24)25/h3-9,12,19H,1-2,10-11,13-18H2,(H,29,30)(H,31,34)
InChIKeyMRARUCIBECYWKQ-UHFFFAOYSA-N
MW500.47 g/mol
LogP4.78
Rot. Bonds10

About 4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide

4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide (PubChem CID 11027492) has the molecular formula C26H31Cl2N5O and a molecular weight of 500.47 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide
PubChem CID11027492
Molecular FormulaC26H31Cl2N5O
Molecular Weight500.47 g/mol
Exact Mass499.19
IUPAC Name4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide
SMILESO=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2N5O/c27-21-5-3-20(4-6-21)26(34)31-11-2-14-33-17-15-32(16-18-33)13-1-10-29-24-9-12-30-25-19-22(28)7-8-23(24)25/h3-9,12,19H,1-2,10-11,13-18H2,(H,29,30)(H,31,34)
InChIKeyMRARUCIBECYWKQ-UHFFFAOYSA-N
XLogP4.78
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide (CID 11027492) is 4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide is O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide?
The InChIKey is MRARUCIBECYWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O/c27-21-5-3-20(4-6-21)26(34)31-11-2-14-33-17-15-32(16-18-33)13-1-10-29-24-9-12-30-25-19-22(28)7-8-23(24)25/h3-9,12,19H,1-2,10-11,13-18H2,(H,29,30)(H,31,34).
What are the key properties of 4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide?
4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide has a molecular weight of 500.47 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]benzamide is sourced from PubChem (CID 11027492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).