N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine

C37H43Cl2N5O2 — CID 171854669

IUPACN-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1ccc(-c2cccc(-c3ccnc(-c4cc5c(c(OC)c4)CN(CCC4CCNCC4)CC5)c3Cl)c2Cl)nc1OC
InChIInChI=1S/C37H43Cl2N5O2/c1-4-40-22-26-8-9-32(43-37(26)46-3)30-7-5-6-28(34(30)38)29-12-17-42-36(35(29)39)27-20-25-14-19-44(23-31(25)33(21-27)45-2)18-13-24-10-15-41-16-11-24/h5-9,12,17,20-21,24,40-41H,4,10-11,13-16,18-19,22-23H2,1-3H3
InChIKeyQQXBCMKYEUBXEJ-UHFFFAOYSA-N
MW660.69 g/mol
LogP7.66
Rot. Bonds11

About N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine

N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine (PubChem CID 171854669) has the molecular formula C37H43Cl2N5O2 and a molecular weight of 660.69 g/mol. Its IUPAC name is N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine
PubChem CID171854669
Molecular FormulaC37H43Cl2N5O2
Molecular Weight660.69 g/mol
Exact Mass659.28
IUPAC NameN-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1ccc(-c2cccc(-c3ccnc(-c4cc5c(c(OC)c4)CN(CCC4CCNCC4)CC5)c3Cl)c2Cl)nc1OC
InChIInChI=1S/C37H43Cl2N5O2/c1-4-40-22-26-8-9-32(43-37(26)46-3)30-7-5-6-28(34(30)38)29-12-17-42-36(35(29)39)27-20-25-14-19-44(23-31(25)33(21-27)45-2)18-13-24-10-15-41-16-11-24/h5-9,12,17,20-21,24,40-41H,4,10-11,13-16,18-19,22-23H2,1-3H3
InChIKeyQQXBCMKYEUBXEJ-UHFFFAOYSA-N
XLogP7.66
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one
CID 175512973
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697599
2-[6-[3-chloro-4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 174186689
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696691
5-[[[6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 174186763
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697317
5-[[[4-chloro-6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxyethyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 174186661
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
CID 175513051
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166515925
5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 174186718
4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-3-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186668
(4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 170697656

Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine (CID 171854669) is N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine is CCNCc1ccc(-c2cccc(-c3ccnc(-c4cc5c(c(OC)c4)CN(CCC4CCNCC4)CC5)c3Cl)c2Cl)nc1OC.
What is the InChIKey of N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine?
The InChIKey is QQXBCMKYEUBXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43Cl2N5O2/c1-4-40-22-26-8-9-32(43-37(26)46-3)30-7-5-6-28(34(30)38)29-12-17-42-36(35(29)39)27-20-25-14-19-44(23-31(25)33(21-27)45-2)18-13-24-10-15-41-16-11-24/h5-9,12,17,20-21,24,40-41H,4,10-11,13-16,18-19,22-23H2,1-3H3.
What are the key properties of N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine?
N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine has a molecular weight of 660.69 g/mol, XLogP of 7.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 171854669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).