4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide

C24H27Cl2N5O2 — CID 44570646

IUPAC4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide
SMILESCC(C)Oc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1
InChIInChI=1S/C24H27Cl2N5O2/c1-14(2)33-21-12-19-15(11-20(21)31-9-7-30(3)8-10-31)23(16(13-28-19)24(27)32)29-18-6-4-5-17(25)22(18)26/h4-6,11-14H,7-10H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeySISPHKIVBBRCSU-UHFFFAOYSA-N
MW488.42 g/mol
LogP4.92
Rot. Bonds6

About 4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide

4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide (PubChem CID 44570646) has the molecular formula C24H27Cl2N5O2 and a molecular weight of 488.42 g/mol. Its IUPAC name is 4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide
PubChem CID44570646
Molecular FormulaC24H27Cl2N5O2
Molecular Weight488.42 g/mol
Exact Mass487.15
IUPAC Name4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide
SMILESCC(C)Oc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1
InChIInChI=1S/C24H27Cl2N5O2/c1-14(2)33-21-12-19-15(11-20(21)31-9-7-30(3)8-10-31)23(16(13-28-19)24(27)32)29-18-6-4-5-17(25)22(18)26/h4-6,11-14H,7-10H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeySISPHKIVBBRCSU-UHFFFAOYSA-N
XLogP4.92
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide?
The IUPAC name of 4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide (CID 44570646) is 4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide is CC(C)Oc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1.
What is the InChIKey of 4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide?
The InChIKey is SISPHKIVBBRCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2/c1-14(2)33-21-12-19-15(11-20(21)31-9-7-30(3)8-10-31)23(16(13-28-19)24(27)32)29-18-6-4-5-17(25)22(18)26/h4-6,11-14H,7-10H2,1-3H3,(H2,27,32)(H,28,29).
What are the key properties of 4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide?
4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide has a molecular weight of 488.42 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichloroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide is sourced from PubChem (CID 44570646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).