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

C22H31N5 — CID 70903986

IUPAC6-[4-(aminomethyl)-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=CC1CN
InChIInChI=1S/C22H31N5/c1-24-21-11-15(2-3-17(21)13-23)18-10-16-4-7-26-14-20(16)22(12-18)27-19-5-8-25-9-6-19/h2-4,10-12,14,17,19,21,24-27H,5-9,13,23H2,1H3
InChIKeyXRWZDIRGANDIKD-UHFFFAOYSA-N
MW365.53 g/mol
LogP0.09
Rot. Bonds5

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

6-[4-(aminomethyl)-3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine (PubChem CID 70903986) has the molecular formula C22H31N5 and a molecular weight of 365.53 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine.

Molecular Properties

Compound Name6-[4-(aminomethyl)-3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
PubChem CID70903986
Molecular FormulaC22H31N5
Molecular Weight365.53 g/mol
Exact Mass365.26
IUPAC Name6-[4-(aminomethyl)-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=CC1CN
InChIInChI=1S/C22H31N5/c1-24-21-11-15(2-3-17(21)13-23)18-10-16-4-7-26-14-20(16)22(12-18)27-19-5-8-25-9-6-19/h2-4,10-12,14,17,19,21,24-27H,5-9,13,23H2,1H3
InChIKeyXRWZDIRGANDIKD-UHFFFAOYSA-N
XLogP0.09
TPSA74.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)-3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The IUPAC name of 6-[4-(aminomethyl)-3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine (CID 70903986) is 6-[4-(aminomethyl)-3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine.
What is the SMILES notation for 6-[4-(aminomethyl)-3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The canonical SMILES for 6-[4-(aminomethyl)-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=CC1CN.
What is the InChIKey of 6-[4-(aminomethyl)-3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The InChIKey is XRWZDIRGANDIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5/c1-24-21-11-15(2-3-17(21)13-23)18-10-16-4-7-26-14-20(16)22(12-18)27-19-5-8-25-9-6-19/h2-4,10-12,14,17,19,21,24-27H,5-9,13,23H2,1H3.
What are the key properties of 6-[4-(aminomethyl)-3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
6-[4-(aminomethyl)-3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine has a molecular weight of 365.53 g/mol, XLogP of 0.09, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-3-(methylamino)cyclohexa-1,5-dien-1-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine is sourced from PubChem (CID 70903986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).