5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H37F2N5O5 — CID 165371093

IUPAC5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC1c2ccc(-c3ccc4c5cnccc5n(C(F)F)c4c3)cc2CCN1CCCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C40H37F2N5O5/c1-23-28-8-5-24(25-6-9-29-32-22-43-15-13-33(32)46(40(41)42)35(29)20-25)19-26(28)14-17-45(23)16-3-2-4-18-52-27-7-10-30-31(21-27)39(51)47(38(30)50)34-11-12-36(48)44-37(34)49/h5-10,13,15,19-23,34,40H,2-4,11-12,14,16-18H2,1H3,(H,44,48,49)
InChIKeyAPUCESSGOXKQIN-UHFFFAOYSA-N
MW705.76 g/mol
LogP6.82
Rot. Bonds10

About 5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165371093) has the molecular formula C40H37F2N5O5 and a molecular weight of 705.76 g/mol. Its IUPAC name is 5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID165371093
Molecular FormulaC40H37F2N5O5
Molecular Weight705.76 g/mol
Exact Mass705.28
IUPAC Name5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC1c2ccc(-c3ccc4c5cnccc5n(C(F)F)c4c3)cc2CCN1CCCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C40H37F2N5O5/c1-23-28-8-5-24(25-6-9-29-32-22-43-15-13-33(32)46(40(41)42)35(29)20-25)19-26(28)14-17-45(23)16-3-2-4-18-52-27-7-10-30-31(21-27)39(51)47(38(30)50)34-11-12-36(48)44-37(34)49/h5-10,13,15,19-23,34,40H,2-4,11-12,14,16-18H2,1H3,(H,44,48,49)
InChIKeyAPUCESSGOXKQIN-UHFFFAOYSA-N
XLogP6.82
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.76
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167046
1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate
CID 11801103
N-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 138620530
N-[2-[1-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 138620547
3-[6-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155177660
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
CID 166625777
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
CID 166627051
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
CID 166632332
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
CID 166633507
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
CID 166633688
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
CID 166634412
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
CID 166634973

Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165371093) is 5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1c2ccc(-c3ccc4c5cnccc5n(C(F)F)c4c3)cc2CCN1CCCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is APUCESSGOXKQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F2N5O5/c1-23-28-8-5-24(25-6-9-29-32-22-43-15-13-33(32)46(40(41)42)35(29)20-25)19-26(28)14-17-45(23)16-3-2-4-18-52-27-7-10-30-31(21-27)39(51)47(38(30)50)34-11-12-36(48)44-37(34)49/h5-10,13,15,19-23,34,40H,2-4,11-12,14,16-18H2,1H3,(H,44,48,49).
What are the key properties of 5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 705.76 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165371093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).