6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile

C21H21N3O2 — CID 5328864

IUPAC6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccccc3C(C)C)c2cc1OC
InChIInChI=1S/C21H21N3O2/c1-13(2)15-7-5-6-8-17(15)24-21-14(11-22)12-23-18-10-20(26-4)19(25-3)9-16(18)21/h5-10,12-13H,1-4H3,(H,23,24)
InChIKeyDPCPGZUYFHEOOS-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.99
Rot. Bonds5

About 6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile

6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile (PubChem CID 5328864) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile
PubChem CID5328864
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccccc3C(C)C)c2cc1OC
InChIInChI=1S/C21H21N3O2/c1-13(2)15-7-5-6-8-17(15)24-21-14(11-22)12-23-18-10-20(26-4)19(25-3)9-16(18)21/h5-10,12-13H,1-4H3,(H,23,24)
InChIKeyDPCPGZUYFHEOOS-UHFFFAOYSA-N
XLogP4.99
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile?
The IUPAC name of 6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile (CID 5328864) is 6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccccc3C(C)C)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile?
The InChIKey is DPCPGZUYFHEOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13(2)15-7-5-6-8-17(15)24-21-14(11-22)12-23-18-10-20(26-4)19(25-3)9-16(18)21/h5-10,12-13H,1-4H3,(H,23,24).
What are the key properties of 6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile?
6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile has a molecular weight of 347.42 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(2-propan-2-ylanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 5328864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).