8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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

C40H49FIN5O3 — CID 172596120

IUPAC8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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
SMILESC=C1/C(=I\C)C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(CC)c2nc(OCC34CCCN3CC(/C=C/C)C4)nc(N3CCCC(C)(O)C3)c21
InChIInChI=1S/C40H49FIN5O3/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/h7,12-14,19,25,49H,4,8-11,15-18,20-23H2,1-3,5-6H3,(H,43,48)/b12-7+
InChIKeyINPDRYJCMMLQMW-KPKJPENVSA-N
MW793.77 g/mol
LogP7.30
Rot. Bonds8

About 8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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

8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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 172596120) has the molecular formula C40H49FIN5O3 and a molecular weight of 793.77 g/mol. Its IUPAC name is 8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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 Name8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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 CID172596120
Molecular FormulaC40H49FIN5O3
Molecular Weight793.77 g/mol
Exact Mass793.29
IUPAC Name8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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
SMILESC=C1/C(=I\C)C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(CC)c2nc(OCC34CCCN3CC(/C=C/C)C4)nc(N3CCCC(C)(O)C3)c21
InChIInChI=1S/C40H49FIN5O3/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/h7,12-14,19,25,49H,4,8-11,15-18,20-23H2,1-3,5-6H3,(H,43,48)/b12-7+
InChIKeyINPDRYJCMMLQMW-KPKJPENVSA-N
XLogP7.30
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.77
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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-[(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
lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-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 172596119
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 8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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 8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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 172596120) is 8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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 8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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 8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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 C=C1/C(=I\C)C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(CC)c2nc(OCC34CCCN3CC(/C=C/C)C4)nc(N3CCCC(C)(O)C3)c21.
What is the InChIKey of 8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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 INPDRYJCMMLQMW-KPKJPENVSA-N. The full InChI is InChI=1S/C40H49FIN5O3/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/h7,12-14,19,25,49H,4,8-11,15-18,20-23H2,1-3,5-6H3,(H,43,48)/b12-7+.
What are the key properties of 8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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?
8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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 793.77 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-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 172596120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).