tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate

C34H45F2N5O4 — CID 134453511

IUPACtert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
SMILESCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC(C)(F)F
InChIInChI=1S/C34H45F2N5O4/c1-21-15-26-24(12-13-28-27(26)17-37-41(28)30-9-7-8-14-44-30)31(40(21)20-34(5,35)36)25-11-10-22(16-29(25)43-6)38-23-18-39(19-23)32(42)45-33(2,3)4/h10-13,16-17,21,23,30-31,38H,7-9,14-15,18-20H2,1-6H3/t21-,30?,31+/m1/s1
InChIKeySHPYZDUUIBJZEK-VZFTWRBLSA-N
MW625.76 g/mol
LogP6.77
Rot. Bonds7

About tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate

tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate (PubChem CID 134453511) has the molecular formula C34H45F2N5O4 and a molecular weight of 625.76 g/mol. Its IUPAC name is tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
PubChem CID134453511
Molecular FormulaC34H45F2N5O4
Molecular Weight625.76 g/mol
Exact Mass625.34
IUPAC Nametert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
SMILESCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC(C)(F)F
InChIInChI=1S/C34H45F2N5O4/c1-21-15-26-24(12-13-28-27(26)17-37-41(28)30-9-7-8-14-44-30)31(40(21)20-34(5,35)36)25-11-10-22(16-29(25)43-6)38-23-18-39(19-23)32(42)45-33(2,3)4/h10-13,16-17,21,23,30-31,38H,7-9,14-15,18-20H2,1-6H3/t21-,30?,31+/m1/s1
InChIKeySHPYZDUUIBJZEK-VZFTWRBLSA-N
XLogP6.77
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.76
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-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-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate (CID 134453511) is tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate is COc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC(C)(F)F.
What is the InChIKey of tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?
The InChIKey is SHPYZDUUIBJZEK-VZFTWRBLSA-N. The full InChI is InChI=1S/C34H45F2N5O4/c1-21-15-26-24(12-13-28-27(26)17-37-41(28)30-9-7-8-14-44-30)31(40(21)20-34(5,35)36)25-11-10-22(16-29(25)43-6)38-23-18-39(19-23)32(42)45-33(2,3)4/h10-13,16-17,21,23,30-31,38H,7-9,14-15,18-20H2,1-6H3/t21-,30?,31+/m1/s1.
What are the key properties of tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?
tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate has a molecular weight of 625.76 g/mol, XLogP of 6.77, 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-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate is sourced from PubChem (CID 134453511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).