6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine

C24H29FN4O — CID 171362774

IUPAC6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine
SMILESCCN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC1
InChIInChI=1S/C24H29FN4O/c1-2-29-11-8-21(9-12-29)30-16-17-3-4-19(23(25)13-17)15-28-20-5-6-22-18(14-20)7-10-27-24(22)26/h3-7,10,13-14,21,28H,2,8-9,11-12,15-16H2,1H3,(H2,26,27)
InChIKeyQXBVZJVFQPOKBL-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.57
Rot. Bonds7

About 6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine

6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine (PubChem CID 171362774) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine
PubChem CID171362774
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine
SMILESCCN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC1
InChIInChI=1S/C24H29FN4O/c1-2-29-11-8-21(9-12-29)30-16-17-3-4-19(23(25)13-17)15-28-20-5-6-22-18(14-20)7-10-27-24(22)26/h3-7,10,13-14,21,28H,2,8-9,11-12,15-16H2,1H3,(H2,26,27)
InChIKeyQXBVZJVFQPOKBL-UHFFFAOYSA-N
XLogP4.57
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine?
The IUPAC name of 6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine (CID 171362774) is 6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine is CCN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC1.
What is the InChIKey of 6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine?
The InChIKey is QXBVZJVFQPOKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-2-29-11-8-21(9-12-29)30-16-17-3-4-19(23(25)13-17)15-28-20-5-6-22-18(14-20)7-10-27-24(22)26/h3-7,10,13-14,21,28H,2,8-9,11-12,15-16H2,1H3,(H2,26,27).
What are the key properties of 6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine?
6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine has a molecular weight of 408.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[4-[(1-ethylpiperidin-4-yl)oxymethyl]-2-fluorophenyl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 171362774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).