tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate

C33H35F3N6O3 — CID 163851655

IUPACtert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate
SMILESCCc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ccc1C(F)(F)[C@]1(O)Cn2nnnc2-c2cc(F)ccc21
InChIInChI=1S/C33H35F3N6O3/c1-5-21-18-23(22-6-10-25(11-7-22)40-14-16-41(17-15-40)30(43)45-31(2,3)4)8-12-27(21)33(35,36)32(44)20-42-29(37-38-39-42)26-19-24(34)9-13-28(26)32/h6-13,18-19,44H,5,14-17,20H2,1-4H3/t32-/m0/s1
InChIKeyOUWUGWMTFOJPGG-YTTGMZPUSA-N
MW620.68 g/mol
LogP5.76
Rot. Bonds5

About tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate (PubChem CID 163851655) has the molecular formula C33H35F3N6O3 and a molecular weight of 620.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate
PubChem CID163851655
Molecular FormulaC33H35F3N6O3
Molecular Weight620.68 g/mol
Exact Mass620.27
IUPAC Nametert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate
SMILESCCc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ccc1C(F)(F)[C@]1(O)Cn2nnnc2-c2cc(F)ccc21
InChIInChI=1S/C33H35F3N6O3/c1-5-21-18-23(22-6-10-25(11-7-22)40-14-16-41(17-15-40)30(43)45-31(2,3)4)8-12-27(21)33(35,36)32(44)20-42-29(37-38-39-42)26-19-24(34)9-13-28(26)32/h6-13,18-19,44H,5,14-17,20H2,1-4H3/t32-/m0/s1
InChIKeyOUWUGWMTFOJPGG-YTTGMZPUSA-N
XLogP5.76
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile
CID 163916473
4-[4-[[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 137411341
6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol
CID 149146571
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxylate
CID 53396572
tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 34019116
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 86852948
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate (CID 163851655) is tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate is CCc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ccc1C(F)(F)[C@]1(O)Cn2nnnc2-c2cc(F)ccc21.
What is the InChIKey of tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate?
The InChIKey is OUWUGWMTFOJPGG-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H35F3N6O3/c1-5-21-18-23(22-6-10-25(11-7-22)40-14-16-41(17-15-40)30(43)45-31(2,3)4)8-12-27(21)33(35,36)32(44)20-42-29(37-38-39-42)26-19-24(34)9-13-28(26)32/h6-13,18-19,44H,5,14-17,20H2,1-4H3/t32-/m0/s1.
What are the key properties of tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate has a molecular weight of 620.68 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-ethylphenyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 163851655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).