7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile

C37H37Cl3N6O5 — CID 130300666

IUPAC7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCCCN5C(=O)c6ccc(Cl)cc6C5=O)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C37H37Cl3N6O5/c1-49-32-20-31(28(39)18-29(32)40)43-35-23(21-41)22-42-30-19-34(33(50-2)17-27(30)35)51-15-5-9-45-13-11-44(12-14-45)8-3-4-10-46-36(47)25-7-6-24(38)16-26(25)37(46)48/h6-7,16-20,22H,3-5,8-15H2,1-2H3,(H,42,43)
InChIKeyVTDFZZPGTZLWPY-UHFFFAOYSA-N
MW752.10 g/mol
LogP7.29
Rot. Bonds14

About 7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile

7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile (PubChem CID 130300666) has the molecular formula C37H37Cl3N6O5 and a molecular weight of 752.10 g/mol. Its IUPAC name is 7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
PubChem CID130300666
Molecular FormulaC37H37Cl3N6O5
Molecular Weight752.10 g/mol
Exact Mass750.19
IUPAC Name7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCCCN5C(=O)c6ccc(Cl)cc6C5=O)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C37H37Cl3N6O5/c1-49-32-20-31(28(39)18-29(32)40)43-35-23(21-41)22-42-30-19-34(33(50-2)17-27(30)35)51-15-5-9-45-13-11-44(12-14-45)8-3-4-10-46-36(47)25-7-6-24(38)16-26(25)37(46)48/h6-7,16-20,22H,3-5,8-15H2,1-2H3,(H,42,43)
InChIKeyVTDFZZPGTZLWPY-UHFFFAOYSA-N
XLogP7.29
TPSA120.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.10
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile (CID 130300666) is 7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCCCN5C(=O)c6ccc(Cl)cc6C5=O)CC4)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?
The InChIKey is VTDFZZPGTZLWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37Cl3N6O5/c1-49-32-20-31(28(39)18-29(32)40)43-35-23(21-41)22-42-30-19-34(33(50-2)17-27(30)35)51-15-5-9-45-13-11-44(12-14-45)8-3-4-10-46-36(47)25-7-6-24(38)16-26(25)37(46)48/h6-7,16-20,22H,3-5,8-15H2,1-2H3,(H,42,43).
What are the key properties of 7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?
7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile has a molecular weight of 752.10 g/mol, XLogP of 7.29, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 130300666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).