bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride

C52H57ClN8O2 — CID 159916586

IUPACbis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride
SMILESCCN(c1cccc(C)c1)c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.CCN(c1cccc(C)c1)c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.Cl
InChIInChI=1S/2C26H28N4O.ClH/c2*1-3-30(22-6-4-5-19(2)15-22)23-8-7-21-18-28-26(24(21)17-23)20-9-10-27-25(16-20)29-11-13-31-14-12-29;/h2*4-10,15-17H,3,11-14,18H2,1-2H3;1H
InChIKeyWKQVUFUCEMJRGR-UHFFFAOYSA-N
MW861.54 g/mol
LogP9.89
Rot. Bonds10

About bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride

bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride (PubChem CID 159916586) has the molecular formula C52H57ClN8O2 and a molecular weight of 861.54 g/mol. Its IUPAC name is bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride.

Molecular Properties

Compound Namebis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride
PubChem CID159916586
Molecular FormulaC52H57ClN8O2
Molecular Weight861.54 g/mol
Exact Mass860.43
IUPAC Namebis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride
SMILESCCN(c1cccc(C)c1)c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.CCN(c1cccc(C)c1)c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.Cl
InChIInChI=1S/2C26H28N4O.ClH/c2*1-3-30(22-6-4-5-19(2)15-22)23-8-7-21-18-28-26(24(21)17-23)20-9-10-27-25(16-20)29-11-13-31-14-12-29;/h2*4-10,15-17H,3,11-14,18H2,1-2H3;1H
InChIKeyWKQVUFUCEMJRGR-UHFFFAOYSA-N
XLogP9.89
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.54
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride with MolForge

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Related Compounds

4-[1-[(1-Methylpiperidin-4-yl)methyl]-6-(3-morpholin-4-ylphenyl)pyrrolo[3,2-c]pyridin-4-yl]morpholine
CID 134805347
4-[6-(3-Morpholin-4-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]morpholine
CID 134806314
N-(3,5-difluorophenyl)-5-methyl-4-(morpholin-4-ylmethyl)isoquinolin-1-amine;5-methyl-4-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 68282053
N-[4,4-dimethyl-2-(2-morpholin-4-ylethyl)-1,3-dihydroisoquinolin-7-yl]-6-[3-(fluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 71072181
3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 90935797
4-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]phenyl]-6-morpholin-4-yl-N-(oxolan-3-ylmethyl)pyridin-2-amine
CID 124026286
3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 159415471
3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;4-(3H-isoindol-1-yl)-N,N-dimethylpyridin-2-amine;4-(3H-isoindol-1-yl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyridin-2-amine;4-[4-(3H-isoindol-1-yl)-2-pyridinyl]-2,6-dimethylmorpholine;4-[1-[4-(3H-isoindol-1-yl)-2-pyridinyl]piperidin-4-yl]morpholine;3-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-4-pyridinyl]-1H-isoindole
CID 160447791
N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane
CID 162764793
N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;1,1,1-trifluoroethane
CID 162764815
(3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide
CID 165009922
(3R)-4-[6-(3-fluoro-7H-cyclopenta[c]pyridin-4-yl)-4-pyridin-2-yl-2-pyridinyl]-3-methylmorpholine
CID 170036270

Frequently Asked Questions

What is the IUPAC name of bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride?
The IUPAC name of bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride (CID 159916586) is bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride.
What is the SMILES notation for bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride?
The canonical SMILES for bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride is CCN(c1cccc(C)c1)c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.CCN(c1cccc(C)c1)c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.Cl.
What is the InChIKey of bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride?
The InChIKey is WKQVUFUCEMJRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28N4O.ClH/c2*1-3-30(22-6-4-5-19(2)15-22)23-8-7-21-18-28-26(24(21)17-23)20-9-10-27-25(16-20)29-11-13-31-14-12-29;/h2*4-10,15-17H,3,11-14,18H2,1-2H3;1H.
What are the key properties of bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride?
bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride has a molecular weight of 861.54 g/mol, XLogP of 9.89, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-ethyl-N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine);hydrochloride is sourced from PubChem (CID 159916586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).