1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone

C30H39N3O5 — CID 66550253

IUPAC1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone
SMILES[H]/N=c1/c2cc(OCC)c(OCC)cc2ccn1CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C30H39N3O5/c1-7-37-26-17-20-9-10-33(29(31)22(20)18-27(26)38-8-2)19-25(34)21-15-23(30(3,4)5)28(35-6)24(16-21)32-11-13-36-14-12-32/h9-10,15-18,31H,7-8,11-14,19H2,1-6H3/b31-29-
InChIKeyRWZQPFQYLUTMFB-YCNYHXFESA-N
MW521.66 g/mol
LogP4.94
Rot. Bonds9

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone (PubChem CID 66550253) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone
PubChem CID66550253
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone
SMILES[H]/N=c1/c2cc(OCC)c(OCC)cc2ccn1CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C30H39N3O5/c1-7-37-26-17-20-9-10-33(29(31)22(20)18-27(26)38-8-2)19-25(34)21-15-23(30(3,4)5)28(35-6)24(16-21)32-11-13-36-14-12-32/h9-10,15-18,31H,7-8,11-14,19H2,1-6H3/b31-29-
InChIKeyRWZQPFQYLUTMFB-YCNYHXFESA-N
XLogP4.94
TPSA86.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone with MolForge

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Related Compounds

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone
CID 66550032
2-[2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
CID 67138274
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;ethane
CID 143227209
7-amino-6-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-3-ethoxy-N-methylpyrrolo[3,4-b]pyridine-2-carboxamide
CID 91469781
methyl 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-3-iminoimidazo[1,5-a]pyridine-6-carboxylate
CID 24882926
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466367
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466211
2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone
CID 91156226
2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone
CID 143227171
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 66941398
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(8-cyclopropyl-6-ethoxy-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 66941631
2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
CID 69458547

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone?
The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone (CID 66550253) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone is [H]/N=c1/c2cc(OCC)c(OCC)cc2ccn1CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone?
The InChIKey is RWZQPFQYLUTMFB-YCNYHXFESA-N. The full InChI is InChI=1S/C30H39N3O5/c1-7-37-26-17-20-9-10-33(29(31)22(20)18-27(26)38-8-2)19-25(34)21-15-23(30(3,4)5)28(35-6)24(16-21)32-11-13-36-14-12-32/h9-10,15-18,31H,7-8,11-14,19H2,1-6H3/b31-29-.
What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone?
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone has a molecular weight of 521.66 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone is sourced from PubChem (CID 66550253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).