4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride

C27H30ClFN4O3 — CID 44528753

IUPAC4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride
SMILESCOc1cc(F)c2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIInChI=1S/C27H29FN4O3.ClH/c1-33-21-13-23-22(19(15-29)17-31-27(23)24(28)14-21)6-9-32-7-4-20(5-8-32)30-16-18-2-3-25-26(12-18)35-11-10-34-25;/h2-3,12-14,17,20,30H,4-11,16H2,1H3;1H
InChIKeyIMXHONGQIJILET-UHFFFAOYSA-N
MW513.01 g/mol
LogP4.24
Rot. Bonds7

About 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride

4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride (PubChem CID 44528753) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride
PubChem CID44528753
Molecular FormulaC27H30ClFN4O3
Molecular Weight513.01 g/mol
Exact Mass512.20
IUPAC Name4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride
SMILESCOc1cc(F)c2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIInChI=1S/C27H29FN4O3.ClH/c1-33-21-13-23-22(19(15-29)17-31-27(23)24(28)14-21)6-9-32-7-4-20(5-8-32)30-16-18-2-3-25-26(12-18)35-11-10-34-25;/h2-3,12-14,17,20,30H,4-11,16H2,1H3;1H
InChIKeyIMXHONGQIJILET-UHFFFAOYSA-N
XLogP4.24
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.01
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride?
The IUPAC name of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride (CID 44528753) is 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride.
What is the SMILES notation for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride?
The canonical SMILES for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride is COc1cc(F)c2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl.
What is the InChIKey of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride?
The InChIKey is IMXHONGQIJILET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3.ClH/c1-33-21-13-23-22(19(15-29)17-31-27(23)24(28)14-21)6-9-32-7-4-20(5-8-32)30-16-18-2-3-25-26(12-18)35-11-10-34-25;/h2-3,12-14,17,20,30H,4-11,16H2,1H3;1H.
What are the key properties of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride?
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride has a molecular weight of 513.01 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-8-fluoro-6-methoxyquinoline-3-carbonitrile;hydrochloride is sourced from PubChem (CID 44528753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).