[(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate

C36H36FN5O5S — CID 176700577

IUPAC[(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
SMILESC#CCN1CCc2cc(-c3nnc(-c4ccc(F)cc4OCCOCCNC(=O)O[C@@H]4CCN(C(=O)C=C)C4)c4sccc34)ccc2C1
InChIInChI=1S/C36H36FN5O5S/c1-3-13-41-14-9-24-20-25(5-6-26(24)22-41)33-30-11-19-48-35(30)34(40-39-33)29-8-7-27(37)21-31(29)46-18-17-45-16-12-38-36(44)47-28-10-15-42(23-28)32(43)4-2/h1,4-8,11,19-21,28H,2,9-10,12-18,22-23H2,(H,38,44)/t28-/m1/s1
InChIKeyZTNNVOQRGISRRH-MUUNZHRXSA-N
MW669.78 g/mol
LogP5.06
Rot. Bonds12

About [(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate

[(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate (PubChem CID 176700577) has the molecular formula C36H36FN5O5S and a molecular weight of 669.78 g/mol. Its IUPAC name is [(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
PubChem CID176700577
Molecular FormulaC36H36FN5O5S
Molecular Weight669.78 g/mol
Exact Mass669.24
IUPAC Name[(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
SMILESC#CCN1CCc2cc(-c3nnc(-c4ccc(F)cc4OCCOCCNC(=O)O[C@@H]4CCN(C(=O)C=C)C4)c4sccc34)ccc2C1
InChIInChI=1S/C36H36FN5O5S/c1-3-13-41-14-9-24-20-25(5-6-26(24)22-41)33-30-11-19-48-35(30)34(40-39-33)29-8-7-27(37)21-31(29)46-18-17-45-16-12-38-36(44)47-28-10-15-42(23-28)32(43)4-2/h1,4-8,11,19-21,28H,2,9-10,12-18,22-23H2,(H,38,44)/t28-/m1/s1
InChIKeyZTNNVOQRGISRRH-MUUNZHRXSA-N
XLogP5.06
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate
CID 176700554
(1-prop-2-enoylazetidin-2-yl)methyl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
CID 176700573
cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 176701112
1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
CID 176701462
N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide
CID 176700914
benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 176701330
N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide
CID 176700496
tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
CID 176700439
2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid
CID 176700279
tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
CID 176700595
6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one
CID 176700271
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134617

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate (CID 176700577) is [(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate is C#CCN1CCc2cc(-c3nnc(-c4ccc(F)cc4OCCOCCNC(=O)O[C@@H]4CCN(C(=O)C=C)C4)c4sccc34)ccc2C1.
What is the InChIKey of [(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?
The InChIKey is ZTNNVOQRGISRRH-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H36FN5O5S/c1-3-13-41-14-9-24-20-25(5-6-26(24)22-41)33-30-11-19-48-35(30)34(40-39-33)29-8-7-27(37)21-31(29)46-18-17-45-16-12-38-36(44)47-28-10-15-42(23-28)32(43)4-2/h1,4-8,11,19-21,28H,2,9-10,12-18,22-23H2,(H,38,44)/t28-/m1/s1.
What are the key properties of [(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?
[(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 669.78 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176700577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).