6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine

C23H31N3O — CID 88905329

IUPAC6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine
SMILESCOCC1=CCC(c2cc(NC3CCNCC3)c3c(c2)=CCN(C)C=3)C=C1
InChIInChI=1S/C23H31N3O/c1-26-12-9-19-13-20(18-5-3-17(4-6-18)16-27-2)14-23(22(19)15-26)25-21-7-10-24-11-8-21/h3-5,9,13-15,18,21,24-25H,6-8,10-12,16H2,1-2H3
InChIKeyGFXPREDIXDAYGB-UHFFFAOYSA-N
MW365.52 g/mol
LogP1.93
Rot. Bonds5

About 6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine

6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine (PubChem CID 88905329) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine.

Molecular Properties

Compound Name6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine
PubChem CID88905329
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine
SMILESCOCC1=CCC(c2cc(NC3CCNCC3)c3c(c2)=CCN(C)C=3)C=C1
InChIInChI=1S/C23H31N3O/c1-26-12-9-19-13-20(18-5-3-17(4-6-18)16-27-2)14-23(22(19)15-26)25-21-7-10-24-11-8-21/h3-5,9,13-15,18,21,24-25H,6-8,10-12,16H2,1-2H3
InChIKeyGFXPREDIXDAYGB-UHFFFAOYSA-N
XLogP1.93
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine?
The IUPAC name of 6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine (CID 88905329) is 6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine.
What is the SMILES notation for 6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine?
The canonical SMILES for 6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine is COCC1=CCC(c2cc(NC3CCNCC3)c3c(c2)=CCN(C)C=3)C=C1.
What is the InChIKey of 6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine?
The InChIKey is GFXPREDIXDAYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-26-12-9-19-13-20(18-5-3-17(4-6-18)16-27-2)14-23(22(19)15-26)25-21-7-10-24-11-8-21/h3-5,9,13-15,18,21,24-25H,6-8,10-12,16H2,1-2H3.
What are the key properties of 6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine?
6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine has a molecular weight of 365.52 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-N-piperidin-4-yl-3H-isoquinolin-8-amine is sourced from PubChem (CID 88905329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).