6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

C22H28N4O — CID 70903839

IUPAC6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESCOC1=CCC(C2=CC3C=CNCC3C(NC3CCNCC3)=C2)C=C1C#N
InChIInChI=1S/C22H28N4O/c1-27-22-3-2-15(10-18(22)13-23)17-11-16-4-7-25-14-20(16)21(12-17)26-19-5-8-24-9-6-19/h3-4,7,10-12,15-16,19-20,24-26H,2,5-6,8-9,14H2,1H3
InChIKeyZHSMSIOQRTYTEH-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.50
Rot. Bonds4

About 6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 70903839) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID70903839
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESCOC1=CCC(C2=CC3C=CNCC3C(NC3CCNCC3)=C2)C=C1C#N
InChIInChI=1S/C22H28N4O/c1-27-22-3-2-15(10-18(22)13-23)17-11-16-4-7-25-14-20(16)21(12-17)26-19-5-8-24-9-6-19/h3-4,7,10-12,15-16,19-20,24-26H,2,5-6,8-9,14H2,1H3
InChIKeyZHSMSIOQRTYTEH-UHFFFAOYSA-N
XLogP2.50
TPSA69.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 70903839) is 6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is COC1=CCC(C2=CC3C=CNCC3C(NC3CCNCC3)=C2)C=C1C#N.
What is the InChIKey of 6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is ZHSMSIOQRTYTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-27-22-3-2-15(10-18(22)13-23)17-11-16-4-7-25-14-20(16)21(12-17)26-19-5-8-24-9-6-19/h3-4,7,10-12,15-16,19-20,24-26H,2,5-6,8-9,14H2,1H3.
What are the key properties of 6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 364.49 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 70903839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).