tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C39H38FN5O5S — CID 169134117

IUPACtert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CC(=O)N1CCn2cc(-c3nc(-c4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)c4ccsc4c3-c3ccc(F)cc3O/C=C/OC)nc2C1
InChIInChI=1S/C39H38FN5O5S/c1-6-33(46)44-15-14-43-22-30(41-32(43)23-44)36-34(28-10-9-27(40)20-31(28)49-17-16-48-5)37-29(12-18-51-37)35(42-36)25-7-8-26-21-45(13-11-24(26)19-25)38(47)50-39(2,3)4/h6-10,12,16-20,22H,1,11,13-15,21,23H2,2-5H3/b17-16+
InChIKeyAYHRZTNPZKLBGL-WUKNDPDISA-N
MW707.83 g/mol
LogP7.95
Rot. Bonds7

About tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 169134117) has the molecular formula C39H38FN5O5S and a molecular weight of 707.83 g/mol. Its IUPAC name is tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID169134117
Molecular FormulaC39H38FN5O5S
Molecular Weight707.83 g/mol
Exact Mass707.26
IUPAC Nametert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CC(=O)N1CCn2cc(-c3nc(-c4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)c4ccsc4c3-c3ccc(F)cc3O/C=C/OC)nc2C1
InChIInChI=1S/C39H38FN5O5S/c1-6-33(46)44-15-14-43-22-30(41-32(43)23-44)36-34(28-10-9-27(40)20-31(28)49-17-16-48-5)37-29(12-18-51-37)35(42-36)25-7-8-26-21-45(13-11-24(26)19-25)38(47)50-39(2,3)4/h6-10,12,16-20,22H,1,11,13-15,21,23H2,2-5H3/b17-16+
InChIKeyAYHRZTNPZKLBGL-WUKNDPDISA-N
XLogP7.95
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
CID 176827571
1-[4-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]imidazol-1-yl]prop-2-en-1-one
CID 176827623
N-(2,2-dimethylpropyl)-9-(6-fluoro-2-pyridinyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
CID 67529829
N-tert-butyl-9-(6-fluoro-2-pyridinyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
CID 67529830
1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one
CID 169133902
1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one
CID 169133946
1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one
CID 169133955
5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
CID 169134228
tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169134296
1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 169134376
1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 169134381
1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one
CID 169134466

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 169134117) is tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CC(=O)N1CCn2cc(-c3nc(-c4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)c4ccsc4c3-c3ccc(F)cc3O/C=C/OC)nc2C1.
What is the InChIKey of tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AYHRZTNPZKLBGL-WUKNDPDISA-N. The full InChI is InChI=1S/C39H38FN5O5S/c1-6-33(46)44-15-14-43-22-30(41-32(43)23-44)36-34(28-10-9-27(40)20-31(28)49-17-16-48-5)37-29(12-18-51-37)35(42-36)25-7-8-26-21-45(13-11-24(26)19-25)38(47)50-39(2,3)4/h6-10,12,16-20,22H,1,11,13-15,21,23H2,2-5H3/b17-16+.
What are the key properties of tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 707.83 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 169134117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).