tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H38FN3O4S — CID 169135278

IUPACtert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cccc(CN)c2)nc(-c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)c2ccsc12
InChIInChI=1S/C37H38FN3O4S/c1-37(2,3)45-36(42)41-14-12-24-19-26(8-9-27(24)22-41)33-30-13-17-46-35(30)32(34(40-33)25-7-5-6-23(18-25)21-39)29-11-10-28(38)20-31(29)44-16-15-43-4/h5-11,13,17-20H,12,14-16,21-22,39H2,1-4H3
InChIKeyZFTXFOSGECPLQY-UHFFFAOYSA-N
MW639.79 g/mol
LogP8.21
Rot. Bonds8

About tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 169135278) has the molecular formula C37H38FN3O4S and a molecular weight of 639.79 g/mol. Its IUPAC name is tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID169135278
Molecular FormulaC37H38FN3O4S
Molecular Weight639.79 g/mol
Exact Mass639.26
IUPAC Nametert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cccc(CN)c2)nc(-c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)c2ccsc12
InChIInChI=1S/C37H38FN3O4S/c1-37(2,3)45-36(42)41-14-12-24-19-26(8-9-27(24)22-41)33-30-13-17-46-35(30)32(34(40-33)25-7-5-6-23(18-25)21-39)29-11-10-28(38)20-31(29)44-16-15-43-4/h5-11,13,17-20H,12,14-16,21-22,39H2,1-4H3
InChIKeyZFTXFOSGECPLQY-UHFFFAOYSA-N
XLogP8.21
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[6-(6-amino-1H-benzimidazol-2-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169135505
N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide
CID 169135296
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
1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 169136081
1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 169135981
1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 169134460
5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-1H-pyridin-2-one
CID 170096242
1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 169134352
N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide
CID 170097089
1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
CID 176827767
1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 169135619
1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 169134925

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 169135278) is tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COCCOc1cc(F)ccc1-c1c(-c2cccc(CN)c2)nc(-c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)c2ccsc12.
What is the InChIKey of tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZFTXFOSGECPLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN3O4S/c1-37(2,3)45-36(42)41-14-12-24-19-26(8-9-27(24)22-41)33-30-13-17-46-35(30)32(34(40-33)25-7-5-6-23(18-25)21-39)29-11-10-28(38)20-31(29)44-16-15-43-4/h5-11,13,17-20H,12,14-16,21-22,39H2,1-4H3.
What are the key properties of tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 639.79 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[6-[3-(aminomethyl)phenyl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 169135278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).