6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine

C21H28N4 — CID 70903936

IUPAC6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
SMILESCNC1C=C(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C=CC1
InChIInChI=1S/C21H28N4/c1-22-19-4-2-3-15(12-19)17-11-16-5-8-24-14-20(16)21(13-17)25-18-6-9-23-10-7-18/h2-3,5,11-14,18-19,22-25H,4,6-10H2,1H3
InChIKeyCXESRYWDNKJVSL-UHFFFAOYSA-N
MW336.48 g/mol
LogP0.90
Rot. Bonds4

About 6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine

6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine (PubChem CID 70903936) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine.

Molecular Properties

Compound Name6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
PubChem CID70903936
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
SMILESCNC1C=C(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C=CC1
InChIInChI=1S/C21H28N4/c1-22-19-4-2-3-15(12-19)17-11-16-5-8-24-14-20(16)21(13-17)25-18-6-9-23-10-7-18/h2-3,5,11-14,18-19,22-25H,4,6-10H2,1H3
InChIKeyCXESRYWDNKJVSL-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The IUPAC name of 6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine (CID 70903936) is 6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine.
What is the SMILES notation for 6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The canonical SMILES for 6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine is CNC1C=C(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C=CC1.
What is the InChIKey of 6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The InChIKey is CXESRYWDNKJVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-22-19-4-2-3-15(12-19)17-11-16-5-8-24-14-20(16)21(13-17)25-18-6-9-23-10-7-18/h2-3,5,11-14,18-19,22-25H,4,6-10H2,1H3.
What are the key properties of 6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine has a molecular weight of 336.48 g/mol, XLogP of 0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine is sourced from PubChem (CID 70903936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).