4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C23H25N3O5 — CID 5330470

IUPAC4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cc(OC)c(OC(C)C)c(OC)c3)c2cc1OC
InChIInChI=1S/C23H25N3O5/c1-13(2)31-23-20(29-5)7-15(8-21(23)30-6)26-22-14(11-24)12-25-17-10-19(28-4)18(27-3)9-16(17)22/h7-10,12-13H,1-6H3,(H,25,26)
InChIKeyVUYUIBDAEXWBGN-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.67
Rot. Bonds8

About 4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5330470) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5330470
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cc(OC)c(OC(C)C)c(OC)c3)c2cc1OC
InChIInChI=1S/C23H25N3O5/c1-13(2)31-23-20(29-5)7-15(8-21(23)30-6)26-22-14(11-24)12-25-17-10-19(28-4)18(27-3)9-16(17)22/h7-10,12-13H,1-6H3,(H,25,26)
InChIKeyVUYUIBDAEXWBGN-UHFFFAOYSA-N
XLogP4.67
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5330470) is 4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC(C)C)c(OC)c3)c2cc1OC.
What is the InChIKey of 4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is VUYUIBDAEXWBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-13(2)31-23-20(29-5)7-15(8-21(23)30-6)26-22-14(11-24)12-25-17-10-19(28-4)18(27-3)9-16(17)22/h7-10,12-13H,1-6H3,(H,25,26).
What are the key properties of 4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 423.47 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxy-4-propan-2-yloxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5330470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).