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

C35H34FN5O3S — CID 169133946

IUPAC1-[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
SMILESC=CC(=O)N1CCc2c(nc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)n2C)C1
InChIInChI=1S/C35H34FN5O3S/c1-4-30(42)41-13-10-28-27(20-41)38-35(40(28)2)33-31(25-8-7-24(36)18-29(25)44-15-14-43-3)34-26(11-16-45-34)32(39-33)22-5-6-23-19-37-12-9-21(23)17-22/h4-8,11,16-18,37H,1,9-10,12-15,19-20H2,2-3H3
InChIKeyKISPGOQIVZGKFB-UHFFFAOYSA-N
MW623.75 g/mol
LogP5.91
Rot. Bonds8

About 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

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 (PubChem CID 169133946) has the molecular formula C35H34FN5O3S and a molecular weight of 623.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID169133946
Molecular FormulaC35H34FN5O3S
Molecular Weight623.75 g/mol
Exact Mass623.24
IUPAC Name1-[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
SMILESC=CC(=O)N1CCc2c(nc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)n2C)C1
InChIInChI=1S/C35H34FN5O3S/c1-4-30(42)41-13-10-28-27(20-41)38-35(40(28)2)33-31(25-8-7-24(36)18-29(25)44-15-14-43-3)34-26(11-16-45-34)32(39-33)22-5-6-23-19-37-12-9-21(23)17-22/h4-8,11,16-18,37H,1,9-10,12-15,19-20H2,2-3H3
InChIKeyKISPGOQIVZGKFB-UHFFFAOYSA-N
XLogP5.91
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3H-benzimidazol-5-yl]prop-2-enamide
CID 169134125
7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(6-propan-2-yl-1H-benzimidazol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
CID 169134943
N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide
CID 169135245
N-[2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]ethyl]prop-2-enamide
CID 169135576
1-[7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 169135828
N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide
CID 169135995
1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
CID 169136002
5-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one
CID 169136127
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-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
CID 67529685
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCc2c(nc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)n2C)C1.
What is the InChIKey of 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?
The InChIKey is KISPGOQIVZGKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O3S/c1-4-30(42)41-13-10-28-27(20-41)38-35(40(28)2)33-31(25-8-7-24(36)18-29(25)44-15-14-43-3)34-26(11-16-45-34)32(39-33)22-5-6-23-19-37-12-9-21(23)17-22/h4-8,11,16-18,37H,1,9-10,12-15,19-20H2,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 623.75 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169133946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).