4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile

C24H24Cl2N4O2 — CID 5330087

IUPAC4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C24H24Cl2N4O2/c1-30-7-5-15(6-8-30)14-32-23-11-21-18(10-22(23)31-2)24(16(12-27)13-28-21)29-20-4-3-17(25)9-19(20)26/h3-4,9-11,13,15H,5-8,14H2,1-2H3,(H,28,29)
InChIKeyONVKFNZGEFTWQD-UHFFFAOYSA-N
MW471.39 g/mol
LogP5.89
Rot. Bonds6

About 4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile

4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile (PubChem CID 5330087) has the molecular formula C24H24Cl2N4O2 and a molecular weight of 471.39 g/mol. Its IUPAC name is 4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile
PubChem CID5330087
Molecular FormulaC24H24Cl2N4O2
Molecular Weight471.39 g/mol
Exact Mass470.13
IUPAC Name4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C24H24Cl2N4O2/c1-30-7-5-15(6-8-30)14-32-23-11-21-18(10-22(23)31-2)24(16(12-27)13-28-21)29-20-4-3-17(25)9-19(20)26/h3-4,9-11,13,15H,5-8,14H2,1-2H3,(H,28,29)
InChIKeyONVKFNZGEFTWQD-UHFFFAOYSA-N
XLogP5.89
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile (CID 5330087) is 4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of 4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile?
The InChIKey is ONVKFNZGEFTWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O2/c1-30-7-5-15(6-8-30)14-32-23-11-21-18(10-22(23)31-2)24(16(12-27)13-28-21)29-20-4-3-17(25)9-19(20)26/h3-4,9-11,13,15H,5-8,14H2,1-2H3,(H,28,29).
What are the key properties of 4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile?
4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile has a molecular weight of 471.39 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 5330087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).