tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate

C33H43F2N5O4 — CID 134453521

IUPACtert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
SMILESCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C33H43F2N5O4/c1-20-14-25-23(11-12-27-26(25)18-40(37-27)30-8-6-7-13-43-30)31(39(20)19-29(34)35)24-10-9-21(15-28(24)42-5)36-22-16-38(17-22)32(41)44-33(2,3)4/h9-12,15,18,20,22,29-31,36H,6-8,13-14,16-17,19H2,1-5H3/t20-,30?,31+/m1/s1
InChIKeyXOLYAXHNNHGAFF-VOCBJCOPSA-N
MW611.73 g/mol
LogP6.38
Rot. Bonds7

About tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate

tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate (PubChem CID 134453521) has the molecular formula C33H43F2N5O4 and a molecular weight of 611.73 g/mol. Its IUPAC name is tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
PubChem CID134453521
Molecular FormulaC33H43F2N5O4
Molecular Weight611.73 g/mol
Exact Mass611.33
IUPAC Nametert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
SMILESCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C33H43F2N5O4/c1-20-14-25-23(11-12-27-26(25)18-40(37-27)30-8-6-7-13-43-30)31(39(20)19-29(34)35)24-10-9-21(15-28(24)42-5)36-22-16-38(17-22)32(41)44-33(2,3)4/h9-12,15,18,20,22,29-31,36H,6-8,13-14,16-17,19H2,1-5H3/t20-,30?,31+/m1/s1
InChIKeyXOLYAXHNNHGAFF-VOCBJCOPSA-N
XLogP6.38
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate (CID 134453521) is tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate is COc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC(F)F.
What is the InChIKey of tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?
The InChIKey is XOLYAXHNNHGAFF-VOCBJCOPSA-N. The full InChI is InChI=1S/C33H43F2N5O4/c1-20-14-25-23(11-12-27-26(25)18-40(37-27)30-8-6-7-13-43-30)31(39(20)19-29(34)35)24-10-9-21(15-28(24)42-5)36-22-16-38(17-22)32(41)44-33(2,3)4/h9-12,15,18,20,22,29-31,36H,6-8,13-14,16-17,19H2,1-5H3/t20-,30?,31+/m1/s1.
What are the key properties of tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?
tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate has a molecular weight of 611.73 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate is sourced from PubChem (CID 134453521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).