2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione

C27H24N6O3 — CID 50750821

IUPAC2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione
SMILESCCC(c1nc2c3c(C)c(C)n(-c4cccc(OC)c4)c3ncn2n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H24N6O3/c1-5-21(33-26(34)19-11-6-7-12-20(19)27(33)35)23-29-25-22-15(2)16(3)32(24(22)28-14-31(25)30-23)17-9-8-10-18(13-17)36-4/h6-14,21H,5H2,1-4H3
InChIKeyHNJRHINPALUKFE-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.44
Rot. Bonds5

About 2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione

2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione (PubChem CID 50750821) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione
PubChem CID50750821
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione
SMILESCCC(c1nc2c3c(C)c(C)n(-c4cccc(OC)c4)c3ncn2n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H24N6O3/c1-5-21(33-26(34)19-11-6-7-12-20(19)27(33)35)23-29-25-22-15(2)16(3)32(24(22)28-14-31(25)30-23)17-9-8-10-18(13-17)36-4/h6-14,21H,5H2,1-4H3
InChIKeyHNJRHINPALUKFE-UHFFFAOYSA-N
XLogP4.44
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

10-(3-methoxyphenyl)-11,12-dimethyl-4-propyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20898259
10-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20898272
2-[1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)-2-methylbutyl]isoindole-1,3-dione
CID 4899345
10-(3,4-dimethylphenyl)-11,12-dimethyl-4-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20898451
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-2-pyridinyl)propanoate
CID 142676179
4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one
CID 686810
2-[5,6-dimethyl-7-(4-methylphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 20932081
ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 97499622
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
3-(N-ethylanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557687
2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione
CID 2972435
4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100

Frequently Asked Questions

What is the IUPAC name of 2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione (CID 50750821) is 2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione is CCC(c1nc2c3c(C)c(C)n(-c4cccc(OC)c4)c3ncn2n1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione?
The InChIKey is HNJRHINPALUKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-5-21(33-26(34)19-11-6-7-12-20(19)27(33)35)23-29-25-22-15(2)16(3)32(24(22)28-14-31(25)30-23)17-9-8-10-18(13-17)36-4/h6-14,21H,5H2,1-4H3.
What are the key properties of 2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione?
2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione has a molecular weight of 480.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[10-(3-methoxyphenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 50750821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).