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

C35H46FN5O4 — CID 134453462

IUPACtert-butyl 3-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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)N1CC1(F)CC1
InChIInChI=1S/C35H46FN5O4/c1-22-16-27-25(11-12-29-28(27)18-37-41(29)31-8-6-7-15-44-31)32(40(22)21-35(36)13-14-35)26-10-9-23(17-30(26)43-5)38-24-19-39(20-24)33(42)45-34(2,3)4/h9-12,17-18,22,24,31-32,38H,6-8,13-16,19-21H2,1-5H3/t22-,31?,32+/m1/s1
InChIKeyIOUSHTIEBRXMDC-TVKXMEAYSA-N
MW619.78 g/mol
LogP6.61
Rot. Bonds7

About tert-butyl 3-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate (PubChem CID 134453462) has the molecular formula C35H46FN5O4 and a molecular weight of 619.78 g/mol. Its IUPAC name is tert-butyl 3-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
PubChem CID134453462
Molecular FormulaC35H46FN5O4
Molecular Weight619.78 g/mol
Exact Mass619.35
IUPAC Nametert-butyl 3-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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)N1CC1(F)CC1
InChIInChI=1S/C35H46FN5O4/c1-22-16-27-25(11-12-29-28(27)18-37-41(29)31-8-6-7-15-44-31)32(40(22)21-35(36)13-14-35)26-10-9-23(17-30(26)43-5)38-24-19-39(20-24)33(42)45-34(2,3)4/h9-12,17-18,22,24,31-32,38H,6-8,13-16,19-21H2,1-5H3/t22-,31?,32+/m1/s1
InChIKeyIOUSHTIEBRXMDC-TVKXMEAYSA-N
XLogP6.61
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.78
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate (CID 134453462) is tert-butyl 3-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-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)N1CC1(F)CC1.
What is the InChIKey of tert-butyl 3-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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 IOUSHTIEBRXMDC-TVKXMEAYSA-N. The full InChI is InChI=1S/C35H46FN5O4/c1-22-16-27-25(11-12-29-28(27)18-37-41(29)31-8-6-7-15-44-31)32(40(22)21-35(36)13-14-35)26-10-9-23(17-30(26)43-5)38-24-19-39(20-24)33(42)45-34(2,3)4/h9-12,17-18,22,24,31-32,38H,6-8,13-16,19-21H2,1-5H3/t22-,31?,32+/m1/s1.
What are the key properties of tert-butyl 3-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-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 619.78 g/mol, XLogP of 6.61, 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-[(1-fluorocyclopropyl)methyl]-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 134453462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).