6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine

C20H26N4 — CID 70904131

IUPAC6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine
SMILESNC1=CC(C2=CC3C=CN=CC3C(NC3CCNCC3)=C2)CC=C1
InChIInChI=1S/C20H26N4/c21-17-3-1-2-14(11-17)16-10-15-4-7-23-13-19(15)20(12-16)24-18-5-8-22-9-6-18/h1,3-4,7,10-15,18-19,22,24H,2,5-6,8-9,21H2
InChIKeyYTIFLXGCHSHVBU-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.40
Rot. Bonds3

About 6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine

6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine (PubChem CID 70904131) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is 6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine.

Molecular Properties

Compound Name6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine
PubChem CID70904131
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine
SMILESNC1=CC(C2=CC3C=CN=CC3C(NC3CCNCC3)=C2)CC=C1
InChIInChI=1S/C20H26N4/c21-17-3-1-2-14(11-17)16-10-15-4-7-23-13-19(15)20(12-16)24-18-5-8-22-9-6-18/h1,3-4,7,10-15,18-19,22,24H,2,5-6,8-9,21H2
InChIKeyYTIFLXGCHSHVBU-UHFFFAOYSA-N
XLogP2.40
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine?
The IUPAC name of 6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine (CID 70904131) is 6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine.
What is the SMILES notation for 6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine?
The canonical SMILES for 6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine is NC1=CC(C2=CC3C=CN=CC3C(NC3CCNCC3)=C2)CC=C1.
What is the InChIKey of 6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine?
The InChIKey is YTIFLXGCHSHVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4/c21-17-3-1-2-14(11-17)16-10-15-4-7-23-13-19(15)20(12-16)24-18-5-8-22-9-6-18/h1,3-4,7,10-15,18-19,22,24H,2,5-6,8-9,21H2.
What are the key properties of 6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine?
6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine has a molecular weight of 322.46 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine is sourced from PubChem (CID 70904131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).