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

C23H27ClN4O — CID 163390318

IUPAC6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESCN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(Cl)c2)CC1
InChIInChI=1S/C23H27ClN4O/c1-28-10-7-20(8-11-28)29-15-16-2-3-18(22(24)12-16)14-27-19-4-5-21-17(13-19)6-9-26-23(21)25/h2-6,9,12-13,20,27H,7-8,10-11,14-15H2,1H3,(H2,25,26)
InChIKeyPUSHOPRQHUASRC-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.69
Rot. Bonds6

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

6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine (PubChem CID 163390318) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
PubChem CID163390318
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESCN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(Cl)c2)CC1
InChIInChI=1S/C23H27ClN4O/c1-28-10-7-20(8-11-28)29-15-16-2-3-18(22(24)12-16)14-27-19-4-5-21-17(13-19)6-9-26-23(21)25/h2-6,9,12-13,20,27H,7-8,10-11,14-15H2,1H3,(H2,25,26)
InChIKeyPUSHOPRQHUASRC-UHFFFAOYSA-N
XLogP4.69
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The IUPAC name of 6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine (CID 163390318) is 6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine is CN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(Cl)c2)CC1.
What is the InChIKey of 6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The InChIKey is PUSHOPRQHUASRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O/c1-28-10-7-20(8-11-28)29-15-16-2-3-18(22(24)12-16)14-27-19-4-5-21-17(13-19)6-9-26-23(21)25/h2-6,9,12-13,20,27H,7-8,10-11,14-15H2,1H3,(H2,25,26).
What are the key properties of 6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine has a molecular weight of 410.95 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[2-chloro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 163390318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).