6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine

C21H28N4 — CID 70903870

IUPAC6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
SMILESCNC1=CCC(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C=C1
InChIInChI=1S/C21H28N4/c1-22-18-4-2-15(3-5-18)17-12-16-6-9-24-14-20(16)21(13-17)25-19-7-10-23-11-8-19/h2,4-6,12-15,19,22-25H,3,7-11H2,1H3
InChIKeyHFDNKLGHDREPJG-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.12
Rot. Bonds4

About 6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine

6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine (PubChem CID 70903870) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine.

Molecular Properties

Compound Name6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
PubChem CID70903870
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
SMILESCNC1=CCC(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C=C1
InChIInChI=1S/C21H28N4/c1-22-18-4-2-15(3-5-18)17-12-16-6-9-24-14-20(16)21(13-17)25-19-7-10-23-11-8-19/h2,4-6,12-15,19,22-25H,3,7-11H2,1H3
InChIKeyHFDNKLGHDREPJG-UHFFFAOYSA-N
XLogP1.12
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The IUPAC name of 6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine (CID 70903870) is 6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine.
What is the SMILES notation for 6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The canonical SMILES for 6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine is CNC1=CCC(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C=C1.
What is the InChIKey of 6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The InChIKey is HFDNKLGHDREPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-22-18-4-2-15(3-5-18)17-12-16-6-9-24-14-20(16)21(13-17)25-19-7-10-23-11-8-19/h2,4-6,12-15,19,22-25H,3,7-11H2,1H3.
What are the key properties of 6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine has a molecular weight of 336.48 g/mol, XLogP of 1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methylamino)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine is sourced from PubChem (CID 70903870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).