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

C48H48N8O2 — CID 158148096

IUPACN-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine
SMILESCc1cccc(Nc2ccc3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)c1.Cc1cccc(Nc2ccc3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)c1
InChIInChI=1S/2C24H24N4O/c2*1-17-3-2-4-20(13-17)27-21-6-5-19-16-26-24(22(19)15-21)18-7-8-25-23(14-18)28-9-11-29-12-10-28/h2*2-8,13-15,27H,9-12,16H2,1H3
InChIKeyFUTMDAWDDYDTHF-UHFFFAOYSA-N
MW768.97 g/mol
LogP8.64
Rot. Bonds8

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

N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine (PubChem CID 158148096) has the molecular formula C48H48N8O2 and a molecular weight of 768.97 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine
PubChem CID158148096
Molecular FormulaC48H48N8O2
Molecular Weight768.97 g/mol
Exact Mass768.39
IUPAC NameN-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine
SMILESCc1cccc(Nc2ccc3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)c1.Cc1cccc(Nc2ccc3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)c1
InChIInChI=1S/2C24H24N4O/c2*1-17-3-2-4-20(13-17)27-21-6-5-19-16-26-24(22(19)15-21)18-7-8-25-23(14-18)28-9-11-29-12-10-28/h2*2-8,13-15,27H,9-12,16H2,1H3
InChIKeyFUTMDAWDDYDTHF-UHFFFAOYSA-N
XLogP8.64
TPSA99.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.97
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N2-(3,5-dimorpholinophenyl)-N4-methyl-N4-m-tolylpyrimidine-2,4-diamine
CID 25014846
US11407737, Example 46
CID 162764711
US11407737, Example 40
CID 162764811
N-[3-(2,6-dimorpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide
CID 90456631
2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine
CID 134130557
5-[3-(dimethylamino)phenyl]-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 172434752
4-[1-[(1-Methylpiperidin-4-yl)methyl]-6-(3-morpholin-4-ylphenyl)pyrrolo[3,2-c]pyridin-4-yl]morpholine
CID 134805347
2-[[4-[4-(6-Methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol
CID 147486371
N2-(3,4-dimethylphenyl)-6-morpholino-N4-(quinolin-6-yl)-1,3,5-triazine-2,4-diamine
CID 42477763
N-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine
CID 11562398
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea
CID 50922688
7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-4-methylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 57820233

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine?
The IUPAC name of N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine (CID 158148096) is N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine.
What is the SMILES notation for N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine?
The canonical SMILES for N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine is Cc1cccc(Nc2ccc3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)c1.Cc1cccc(Nc2ccc3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)c1.
What is the InChIKey of N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine?
The InChIKey is FUTMDAWDDYDTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24N4O/c2*1-17-3-2-4-20(13-17)27-21-6-5-19-16-26-24(22(19)15-21)18-7-8-25-23(14-18)28-9-11-29-12-10-28/h2*2-8,13-15,27H,9-12,16H2,1H3.
What are the key properties of N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine?
N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine has a molecular weight of 768.97 g/mol, XLogP of 8.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-amine is sourced from PubChem (CID 158148096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).