3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione

C35H47BN6O4 — CID 178164896

IUPAC3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
SMILESC[C@H]1CN(c2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)CCN1C1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C35H47BN6O4/c1-23-22-41(29-9-7-8-27-31(38-39(6)32(27)29)28-14-15-30(43)37-33(28)44)20-21-42(23)26-16-18-40(19-17-26)25-12-10-24(11-13-25)36-45-34(2,3)35(4,5)46-36/h7-13,23,26,28H,14-22H2,1-6H3,(H,37,43,44)/t23-,28?/m0/s1
InChIKeyOFFLVGJSBOUOMY-UHFKCPIBSA-N
MW626.61 g/mol
LogP3.57
Rot. Bonds5

About 3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione

3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione (PubChem CID 178164896) has the molecular formula C35H47BN6O4 and a molecular weight of 626.61 g/mol. Its IUPAC name is 3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
PubChem CID178164896
Molecular FormulaC35H47BN6O4
Molecular Weight626.61 g/mol
Exact Mass626.38
IUPAC Name3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
SMILESC[C@H]1CN(c2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)CCN1C1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C35H47BN6O4/c1-23-22-41(29-9-7-8-27-31(38-39(6)32(27)29)28-14-15-30(43)37-33(28)44)20-21-42(23)26-16-18-40(19-17-26)25-12-10-24(11-13-25)36-45-34(2,3)35(4,5)46-36/h7-13,23,26,28H,14-22H2,1-6H3,(H,37,43,44)/t23-,28?/m0/s1
InChIKeyOFFLVGJSBOUOMY-UHFKCPIBSA-N
XLogP3.57
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 178164783
3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433493
3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170432760
3-[1-methyl-7-(3-piperazin-1-ylpiperidin-1-yl)indazol-3-yl]piperidine-2,6-dione
CID 170432476
3-[1-methyl-7-(2-methylpiperazin-1-yl)indazol-3-yl]piperidine-2,6-dione
CID 175963231
tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate
CID 170433212
(3S)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylpiperazine-1-carboxylic acid
CID 170321009
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
CID 170321259
3-[1-methyl-7-[4-(piperidin-4-ylmethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170433398
3-[7-[3,3-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170434301
3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 177363298
3-[7-[4-[(2R)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632812

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione (CID 178164896) is 3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione is C[C@H]1CN(c2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)CCN1C1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of 3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione?
The InChIKey is OFFLVGJSBOUOMY-UHFKCPIBSA-N. The full InChI is InChI=1S/C35H47BN6O4/c1-23-22-41(29-9-7-8-27-31(38-39(6)32(27)29)28-14-15-30(43)37-33(28)44)20-21-42(23)26-16-18-40(19-17-26)25-12-10-24(11-13-25)36-45-34(2,3)35(4,5)46-36/h7-13,23,26,28H,14-22H2,1-6H3,(H,37,43,44)/t23-,28?/m0/s1.
What are the key properties of 3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione?
3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione has a molecular weight of 626.61 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-7-[(3S)-3-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 178164896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).