6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine

C24H28F2N4O — CID 171362771

IUPAC6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESNc1nccc2cc(NCc3ccc(COC4CCN(CC(F)F)CC4)cc3)ccc12
InChIInChI=1S/C24H28F2N4O/c25-23(26)15-30-11-8-21(9-12-30)31-16-18-3-1-17(2-4-18)14-29-20-5-6-22-19(13-20)7-10-28-24(22)27/h1-7,10,13,21,23,29H,8-9,11-12,14-16H2,(H2,27,28)
InChIKeyNNSGOPRWQAVYAK-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.68
Rot. Bonds8

About 6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine

6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine (PubChem CID 171362771) has the molecular formula C24H28F2N4O and a molecular weight of 426.51 g/mol. Its IUPAC name is 6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
PubChem CID171362771
Molecular FormulaC24H28F2N4O
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESNc1nccc2cc(NCc3ccc(COC4CCN(CC(F)F)CC4)cc3)ccc12
InChIInChI=1S/C24H28F2N4O/c25-23(26)15-30-11-8-21(9-12-30)31-16-18-3-1-17(2-4-18)14-29-20-5-6-22-19(13-20)7-10-28-24(22)27/h1-7,10,13,21,23,29H,8-9,11-12,14-16H2,(H2,27,28)
InChIKeyNNSGOPRWQAVYAK-UHFFFAOYSA-N
XLogP4.68
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine 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 6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The IUPAC name of 6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine (CID 171362771) is 6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine is Nc1nccc2cc(NCc3ccc(COC4CCN(CC(F)F)CC4)cc3)ccc12.
What is the InChIKey of 6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The InChIKey is NNSGOPRWQAVYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O/c25-23(26)15-30-11-8-21(9-12-30)31-16-18-3-1-17(2-4-18)14-29-20-5-6-22-19(13-20)7-10-28-24(22)27/h1-7,10,13,21,23,29H,8-9,11-12,14-16H2,(H2,27,28).
What are the key properties of 6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine has a molecular weight of 426.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 171362771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).