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

C44H39Cl2N7O6 — CID 130300697

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)C(Cc5c[nH]c6ccccc56)N5C(=O)c6ccccc6C5=O)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C44H39Cl2N7O6/c1-57-38-22-36(32(45)20-33(38)46)50-41-27(23-47)25-49-35-21-40(39(58-2)19-31(35)41)59-17-7-12-51-13-15-52(16-14-51)44(56)37(18-26-24-48-34-11-6-5-8-28(26)34)53-42(54)29-9-3-4-10-30(29)43(53)55/h3-6,8-11,19-22,24-25,37,48H,7,12-18H2,1-2H3,(H,49,50)
InChIKeyIOOLARYXSBCNBW-UHFFFAOYSA-N
MW832.75 g/mol
LogP7.48
Rot. Bonds13

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

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 130300697) has the molecular formula C44H39Cl2N7O6 and a molecular weight of 832.75 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
PubChem CID130300697
Molecular FormulaC44H39Cl2N7O6
Molecular Weight832.75 g/mol
Exact Mass831.23
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)C(Cc5c[nH]c6ccccc56)N5C(=O)c6ccccc6C5=O)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C44H39Cl2N7O6/c1-57-38-22-36(32(45)20-33(38)46)50-41-27(23-47)25-49-35-21-40(39(58-2)19-31(35)41)59-17-7-12-51-13-15-52(16-14-51)44(56)37(18-26-24-48-34-11-6-5-8-28(26)34)53-42(54)29-9-3-4-10-30(29)43(53)55/h3-6,8-11,19-22,24-25,37,48H,7,12-18H2,1-2H3,(H,49,50)
InChIKeyIOOLARYXSBCNBW-UHFFFAOYSA-N
XLogP7.48
TPSA153.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.75
LogP ≤ 57.48
H-Bond Donors ≤ 52
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 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (CID 130300697) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)C(Cc5c[nH]c6ccccc56)N5C(=O)c6ccccc6C5=O)CC4)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is IOOLARYXSBCNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39Cl2N7O6/c1-57-38-22-36(32(45)20-33(38)46)50-41-27(23-47)25-49-35-21-40(39(58-2)19-31(35)41)59-17-7-12-51-13-15-52(16-14-51)44(56)37(18-26-24-48-34-11-6-5-8-28(26)34)53-42(54)29-9-3-4-10-30(29)43(53)55/h3-6,8-11,19-22,24-25,37,48H,7,12-18H2,1-2H3,(H,49,50).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 832.75 g/mol, XLogP of 7.48, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 130300697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).