lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one

C41H50FILiN5O3-2 — CID 172596119

IUPAClithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one
SMILES[CH3-].[H]/[C-]=C1C(=I\[CH2-])/C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(CC)c2nc(OCC34CCCN3CC(/C=C/C)C4)nc(N3CCCC(C)(O)C3)c2/1.[Li+]
InChIInChI=1S/C40H47FIN5O3.CH3.Li/c1-7-12-25-20-40(16-11-18-47(40)21-25)23-50-38-44-35-28(9-3)33(36-32-26(19-30(48)43-36)13-14-29(41)27(32)8-2)34(42-6)24(4)31(35)37(45-38)46-17-10-15-39(5,49)22-46;;/h4,7,12-14,19,25,49H,6,8-11,15-18,20-23H2,1-3,5H3,(H,43,48);1H3;/q-2;-1;+1/b12-7+;;
InChIKeyGFHVBJLKYSVRFS-CURPJKDSSA-N
MW813.73 g/mol
LogP4.72
Rot. Bonds8

About lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one

lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one (PubChem CID 172596119) has the molecular formula C41H50FILiN5O3-2 and a molecular weight of 813.73 g/mol. Its IUPAC name is lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Namelithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one
PubChem CID172596119
Molecular FormulaC41H50FILiN5O3-2
Molecular Weight813.73 g/mol
Exact Mass813.31
IUPAC Namelithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one
SMILES[CH3-].[H]/[C-]=C1C(=I\[CH2-])/C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(CC)c2nc(OCC34CCCN3CC(/C=C/C)C4)nc(N3CCCC(C)(O)C3)c2/1.[Li+]
InChIInChI=1S/C40H47FIN5O3.CH3.Li/c1-7-12-25-20-40(16-11-18-47(40)21-25)23-50-38-44-35-28(9-3)33(36-32-26(19-30(48)43-36)13-14-29(41)27(32)8-2)34(42-6)24(4)31(35)37(45-38)46-17-10-15-39(5,49)22-46;;/h4,7,12-14,19,25,49H,6,8-11,15-18,20-23H2,1-3,5H3,(H,43,48);1H3;/q-2;-1;+1/b12-7+;;
InChIKeyGFHVBJLKYSVRFS-CURPJKDSSA-N
XLogP4.72
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.73
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one with MolForge

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Related Compounds

1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596210
1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596222
(Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596329
1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596558
1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596627
1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596636
8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-lambda3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one
CID 172596120
8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one
CID 172596378
8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one;2-methylpropane
CID 172596377

Frequently Asked Questions

What is the IUPAC name of lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one?
The IUPAC name of lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one (CID 172596119) is lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one is [CH3-].[H]/[C-]=C1C(=I\[CH2-])/C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(CC)c2nc(OCC34CCCN3CC(/C=C/C)C4)nc(N3CCCC(C)(O)C3)c2/1.[Li+].
What is the InChIKey of lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one?
The InChIKey is GFHVBJLKYSVRFS-CURPJKDSSA-N. The full InChI is InChI=1S/C40H47FIN5O3.CH3.Li/c1-7-12-25-20-40(16-11-18-47(40)21-25)23-50-38-44-35-28(9-3)33(36-32-26(19-30(48)43-36)13-14-29(41)27(32)8-2)34(42-6)24(4)31(35)37(45-38)46-17-10-15-39(5,49)22-46;;/h4,7,12-14,19,25,49H,6,8-11,15-18,20-23H2,1-3,5H3,(H,43,48);1H3;/q-2;-1;+1/b12-7+;;.
What are the key properties of lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one?
lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 813.73 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-λ3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 172596119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).