6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine

C23H26F2N4O — CID 163390187

IUPAC6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESCN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)cc2)C(F)(F)C1
InChIInChI=1S/C23H26F2N4O/c1-29-11-9-21(23(24,25)15-29)30-14-17-4-2-16(3-5-17)13-28-19-6-7-20-18(12-19)8-10-27-22(20)26/h2-8,10,12,21,28H,9,11,13-15H2,1H3,(H2,26,27)
InChIKeyBFXHXEUYAPQSKF-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.29
Rot. Bonds6

About 6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine

6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine (PubChem CID 163390187) has the molecular formula C23H26F2N4O and a molecular weight of 412.48 g/mol. Its IUPAC name is 6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
PubChem CID163390187
Molecular FormulaC23H26F2N4O
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESCN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)cc2)C(F)(F)C1
InChIInChI=1S/C23H26F2N4O/c1-29-11-9-21(23(24,25)15-29)30-14-17-4-2-16(3-5-17)13-28-19-6-7-20-18(12-19)8-10-27-22(20)26/h2-8,10,12,21,28H,9,11,13-15H2,1H3,(H2,26,27)
InChIKeyBFXHXEUYAPQSKF-UHFFFAOYSA-N
XLogP4.29
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The IUPAC name of 6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine (CID 163390187) is 6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine is CN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)cc2)C(F)(F)C1.
What is the InChIKey of 6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The InChIKey is BFXHXEUYAPQSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O/c1-29-11-9-21(23(24,25)15-29)30-14-17-4-2-16(3-5-17)13-28-19-6-7-20-18(12-19)8-10-27-22(20)26/h2-8,10,12,21,28H,9,11,13-15H2,1H3,(H2,26,27).
What are the key properties of 6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine has a molecular weight of 412.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[4-[(3,3-difluoro-1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 163390187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).