4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide

C24H27Cl2N5O2 — CID 44571188

IUPAC4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide
SMILESCOc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1NCCN1CCCCC1
InChIInChI=1S/C24H27Cl2N5O2/c1-33-21-12-15-19(13-20(21)28-8-11-31-9-3-2-4-10-31)29-14-16(24(27)32)23(15)30-18-7-5-6-17(25)22(18)26/h5-7,12-14,28H,2-4,8-11H2,1H3,(H2,27,32)(H,29,30)
InChIKeyNNDMHMSQYKEBHL-UHFFFAOYSA-N
MW488.42 g/mol
LogP5.29
Rot. Bonds8

About 4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide

4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide (PubChem CID 44571188) has the molecular formula C24H27Cl2N5O2 and a molecular weight of 488.42 g/mol. Its IUPAC name is 4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide
PubChem CID44571188
Molecular FormulaC24H27Cl2N5O2
Molecular Weight488.42 g/mol
Exact Mass487.15
IUPAC Name4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide
SMILESCOc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1NCCN1CCCCC1
InChIInChI=1S/C24H27Cl2N5O2/c1-33-21-12-15-19(13-20(21)28-8-11-31-9-3-2-4-10-31)29-14-16(24(27)32)23(15)30-18-7-5-6-17(25)22(18)26/h5-7,12-14,28H,2-4,8-11H2,1H3,(H2,27,32)(H,29,30)
InChIKeyNNDMHMSQYKEBHL-UHFFFAOYSA-N
XLogP5.29
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide?
The IUPAC name of 4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide (CID 44571188) is 4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide is COc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1NCCN1CCCCC1.
What is the InChIKey of 4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide?
The InChIKey is NNDMHMSQYKEBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2/c1-33-21-12-15-19(13-20(21)28-8-11-31-9-3-2-4-10-31)29-14-16(24(27)32)23(15)30-18-7-5-6-17(25)22(18)26/h5-7,12-14,28H,2-4,8-11H2,1H3,(H2,27,32)(H,29,30).
What are the key properties of 4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide?
4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide has a molecular weight of 488.42 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichloroanilino)-6-methoxy-7-(2-piperidin-1-ylethylamino)quinoline-3-carboxamide is sourced from PubChem (CID 44571188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).