3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione

C47H51N9O3 — CID 177198224

IUPAC3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione
SMILESCc1c(-c2ccc3cnc(Nc4ccc(N5CCC(CN6CCC(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)cc4)cc3c2)cnc2c1NCCO2
InChIInChI=1S/C47H51N9O3/c1-29-40(27-50-47-44(29)48-17-22-59-47)33-3-4-34-26-49-42(25-35(34)23-33)51-36-6-8-37(9-7-36)56-20-13-30(14-21-56)28-55-18-15-31(16-19-55)32-5-10-38-41(24-32)54(2)53-45(38)39-11-12-43(57)52-46(39)58/h3-10,23-27,30-31,39,48H,11-22,28H2,1-2H3,(H,49,51)(H,52,57,58)
InChIKeyOWUZBPLTKVYGME-UHFFFAOYSA-N
MW789.98 g/mol
LogP7.66
Rot. Bonds8

About 3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione

3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione (PubChem CID 177198224) has the molecular formula C47H51N9O3 and a molecular weight of 789.98 g/mol. Its IUPAC name is 3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione
PubChem CID177198224
Molecular FormulaC47H51N9O3
Molecular Weight789.98 g/mol
Exact Mass789.41
IUPAC Name3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione
SMILESCc1c(-c2ccc3cnc(Nc4ccc(N5CCC(CN6CCC(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)cc4)cc3c2)cnc2c1NCCO2
InChIInChI=1S/C47H51N9O3/c1-29-40(27-50-47-44(29)48-17-22-59-47)33-3-4-34-26-49-42(25-35(34)23-33)51-36-6-8-37(9-7-36)56-20-13-30(14-21-56)28-55-18-15-31(16-19-55)32-5-10-38-41(24-32)54(2)53-45(38)39-11-12-43(57)52-46(39)58/h3-10,23-27,30-31,39,48H,11-22,28H2,1-2H3,(H,49,51)(H,52,57,58)
InChIKeyOWUZBPLTKVYGME-UHFFFAOYSA-N
XLogP7.66
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.98
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[1-methyl-7-[4-[[7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 177198106
1-[4-[4-[[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177197616
3-[4-[4-[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 177197695
3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 177197520
3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one
CID 177197735
3-[6-[1-(cyclohexylmethyl)piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 172591430
tert-butyl 7-[2-[4-[[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]methyl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177197823
3-[6-[1-[(4-aminocyclohexyl)methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 172590483
2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 177197995
tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177198262
3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 177197915
2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 177197682

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione (CID 177198224) is 3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione is Cc1c(-c2ccc3cnc(Nc4ccc(N5CCC(CN6CCC(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)cc4)cc3c2)cnc2c1NCCO2.
What is the InChIKey of 3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione?
The InChIKey is OWUZBPLTKVYGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N9O3/c1-29-40(27-50-47-44(29)48-17-22-59-47)33-3-4-34-26-49-42(25-35(34)23-33)51-36-6-8-37(9-7-36)56-20-13-30(14-21-56)28-55-18-15-31(16-19-55)32-5-10-38-41(24-32)54(2)53-45(38)39-11-12-43(57)52-46(39)58/h3-10,23-27,30-31,39,48H,11-22,28H2,1-2H3,(H,49,51)(H,52,57,58).
What are the key properties of 3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione?
3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione has a molecular weight of 789.98 g/mol, XLogP of 7.66, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-6-[1-[[1-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177198224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).