N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide

C29H28ClN3O5 — CID 53329246

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide
SMILESCCc1ccc(C2OOC(c3ccc(C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc3)OO2)cc1
InChIInChI=1S/C29H28ClN3O5/c1-2-19-4-6-21(7-5-19)28-35-37-29(38-36-28)22-10-8-20(9-11-22)27(34)33-16-3-15-31-25-14-17-32-26-18-23(30)12-13-24(25)26/h4-14,17-18,28-29H,2-3,15-16H2,1H3,(H,31,32)(H,33,34)
InChIKeyKHMPNKLWSMUQJG-UHFFFAOYSA-N
MW534.01 g/mol
LogP6.29
Rot. Bonds9

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide (PubChem CID 53329246) has the molecular formula C29H28ClN3O5 and a molecular weight of 534.01 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide
PubChem CID53329246
Molecular FormulaC29H28ClN3O5
Molecular Weight534.01 g/mol
Exact Mass533.17
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide
SMILESCCc1ccc(C2OOC(c3ccc(C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc3)OO2)cc1
InChIInChI=1S/C29H28ClN3O5/c1-2-19-4-6-21(7-5-19)28-35-37-29(38-36-28)22-10-8-20(9-11-22)27(34)33-16-3-15-31-25-14-17-32-26-18-23(30)12-13-24(25)26/h4-14,17-18,28-29H,2-3,15-16H2,1H3,(H,31,32)(H,33,34)
InChIKeyKHMPNKLWSMUQJG-UHFFFAOYSA-N
XLogP6.29
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide (CID 53329246) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide is CCc1ccc(C2OOC(c3ccc(C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc3)OO2)cc1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide?
The InChIKey is KHMPNKLWSMUQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5/c1-2-19-4-6-21(7-5-19)28-35-37-29(38-36-28)22-10-8-20(9-11-22)27(34)33-16-3-15-31-25-14-17-32-26-18-23(30)12-13-24(25)26/h4-14,17-18,28-29H,2-3,15-16H2,1H3,(H,31,32)(H,33,34).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide has a molecular weight of 534.01 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]benzamide is sourced from PubChem (CID 53329246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).