3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

C21H24N4 — CID 70903948

IUPAC3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(C2=CC3C=CN=CC3C(NC3CCNCC3)=C2)CC=C1
InChIInChI=1S/C21H24N4/c22-13-15-2-1-3-16(10-15)18-11-17-4-7-24-14-20(17)21(12-18)25-19-5-8-23-9-6-19/h1-2,4,7,10-12,14,16-17,19-20,23,25H,3,5-6,8-9H2
InChIKeyBVMCKRDVTVLBKJ-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.01
Rot. Bonds3

About 3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 70903948) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID70903948
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(C2=CC3C=CN=CC3C(NC3CCNCC3)=C2)CC=C1
InChIInChI=1S/C21H24N4/c22-13-15-2-1-3-16(10-15)18-11-17-4-7-24-14-20(17)21(12-18)25-19-5-8-23-9-6-19/h1-2,4,7,10-12,14,16-17,19-20,23,25H,3,5-6,8-9H2
InChIKeyBVMCKRDVTVLBKJ-UHFFFAOYSA-N
XLogP3.01
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 70903948) is 3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CC(C2=CC3C=CN=CC3C(NC3CCNCC3)=C2)CC=C1.
What is the InChIKey of 3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is BVMCKRDVTVLBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c22-13-15-2-1-3-16(10-15)18-11-17-4-7-24-14-20(17)21(12-18)25-19-5-8-23-9-6-19/h1-2,4,7,10-12,14,16-17,19-20,23,25H,3,5-6,8-9H2.
What are the key properties of 3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 332.45 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 70903948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).