N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline

C22H24BrN3 — CID 141177555

IUPACN-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline
SMILESBrc1ccc2c(c1)/C(=C/Nc1ccc(CN3CCCCC3)cc1)CN=C2
InChIInChI=1S/C22H24BrN3/c23-20-7-6-18-13-24-14-19(22(18)12-20)15-25-21-8-4-17(5-9-21)16-26-10-2-1-3-11-26/h4-9,12-13,15,25H,1-3,10-11,14,16H2/b19-15+
InChIKeyWPMSPPRLNNIUQV-XDJHFCHBSA-N
MW410.36 g/mol
LogP5.32
Rot. Bonds4

About N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline

N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline (PubChem CID 141177555) has the molecular formula C22H24BrN3 and a molecular weight of 410.36 g/mol. Its IUPAC name is N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline
PubChem CID141177555
Molecular FormulaC22H24BrN3
Molecular Weight410.36 g/mol
Exact Mass409.12
IUPAC NameN-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline
SMILESBrc1ccc2c(c1)/C(=C/Nc1ccc(CN3CCCCC3)cc1)CN=C2
InChIInChI=1S/C22H24BrN3/c23-20-7-6-18-13-24-14-19(22(18)12-20)15-25-21-8-4-17(5-9-21)16-26-10-2-1-3-11-26/h4-9,12-13,15,25H,1-3,10-11,14,16H2/b19-15+
InChIKeyWPMSPPRLNNIUQV-XDJHFCHBSA-N
XLogP5.32
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine
CID 69151043
1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine
CID 141177380
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
N-methyl-4-(piperidin-1-ylmethyl)aniline
CID 18319987
1-[(4-bromophenyl)methyl]piperidine;phenylmethanamine
CID 174819017
N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 68817727
1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine
CID 91229253
(4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one
CID 68698610
1-(4-bromophenyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]methanesulfonamide
CID 46767818
4-(piperidin-1-ylmethyl)benzenethiol
CID 46785612
4,6-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 108776126
1-[[4-(bromomethyl)phenyl]methyl]piperidine;hydrobromide
CID 163358516

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline?
The IUPAC name of N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline (CID 141177555) is N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline.
What is the SMILES notation for N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline?
The canonical SMILES for N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline is Brc1ccc2c(c1)/C(=C/Nc1ccc(CN3CCCCC3)cc1)CN=C2.
What is the InChIKey of N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline?
The InChIKey is WPMSPPRLNNIUQV-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H24BrN3/c23-20-7-6-18-13-24-14-19(22(18)12-20)15-25-21-8-4-17(5-9-21)16-26-10-2-1-3-11-26/h4-9,12-13,15,25H,1-3,10-11,14,16H2/b19-15+.
What are the key properties of N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline?
N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline has a molecular weight of 410.36 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline is sourced from PubChem (CID 141177555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).