4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide

C47H43Cl4IN6O2 — CID 158620728

IUPAC4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide
SMILESC#CCCC.CCCC#Cc1cc2ncc(C#N)c(Nc3cc(OC)c(Cl)cc3Cl)c2cc1C.COc1cc(Nc2c(C#N)cnc3cc(C)c(C)cc23)c(Cl)cc1Cl.I
InChIInChI=1S/C23H19Cl2N3O.C19H15Cl2N3O.C5H8.HI/c1-4-5-6-7-15-9-20-17(8-14(15)2)23(16(12-26)13-27-20)28-21-11-22(29-3)19(25)10-18(21)24;1-10-4-13-16(5-11(10)2)23-9-12(8-22)19(13)24-17-7-18(25-3)15(21)6-14(17)20;1-3-5-4-2;/h8-11,13H,4-5H2,1-3H3,(H,27,28);4-7,9H,1-3H3,(H,23,24);1H,4-5H2,2H3;1H
InChIKeyCIRQEXBZODBORP-UHFFFAOYSA-N
MW992.62 g/mol
LogP14.45
Rot. Bonds8

About 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide

4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide (PubChem CID 158620728) has the molecular formula C47H43Cl4IN6O2 and a molecular weight of 992.62 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide
PubChem CID158620728
Molecular FormulaC47H43Cl4IN6O2
Molecular Weight992.62 g/mol
Exact Mass990.12
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide
SMILESC#CCCC.CCCC#Cc1cc2ncc(C#N)c(Nc3cc(OC)c(Cl)cc3Cl)c2cc1C.COc1cc(Nc2c(C#N)cnc3cc(C)c(C)cc23)c(Cl)cc1Cl.I
InChIInChI=1S/C23H19Cl2N3O.C19H15Cl2N3O.C5H8.HI/c1-4-5-6-7-15-9-20-17(8-14(15)2)23(16(12-26)13-27-20)28-21-11-22(29-3)19(25)10-18(21)24;1-10-4-13-16(5-11(10)2)23-9-12(8-22)19(13)24-17-7-18(25-3)15(21)6-14(17)20;1-3-5-4-2;/h8-11,13H,4-5H2,1-3H3,(H,27,28);4-7,9H,1-3H3,(H,23,24);1H,4-5H2,2H3;1H
InChIKeyCIRQEXBZODBORP-UHFFFAOYSA-N
XLogP14.45
TPSA115.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.62
LogP ≤ 514.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide (CID 158620728) is 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide is C#CCCC.CCCC#Cc1cc2ncc(C#N)c(Nc3cc(OC)c(Cl)cc3Cl)c2cc1C.COc1cc(Nc2c(C#N)cnc3cc(C)c(C)cc23)c(Cl)cc1Cl.I.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide?
The InChIKey is CIRQEXBZODBORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O.C19H15Cl2N3O.C5H8.HI/c1-4-5-6-7-15-9-20-17(8-14(15)2)23(16(12-26)13-27-20)28-21-11-22(29-3)19(25)10-18(21)24;1-10-4-13-16(5-11(10)2)23-9-12(8-22)19(13)24-17-7-18(25-3)15(21)6-14(17)20;1-3-5-4-2;/h8-11,13H,4-5H2,1-3H3,(H,27,28);4-7,9H,1-3H3,(H,23,24);1H,4-5H2,2H3;1H.
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide?
4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide has a molecular weight of 992.62 g/mol, XLogP of 14.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide is sourced from PubChem (CID 158620728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).