2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide

C31H33N3O6 — CID 143540174

IUPAC2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2cc(OC)c(OC)c(OC)c2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C31H33N3O6/c1-33-18-23(20-10-8-9-13-24(20)33)28-27(21-11-6-7-12-22(21)31(36)34(28)14-15-37-2)30(35)32-19-16-25(38-3)29(40-5)26(17-19)39-4/h6-13,16-18,27-28H,14-15H2,1-5H3,(H,32,35)
InChIKeyMEEDAPQXUJNRSJ-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.77
Rot. Bonds9

About 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 143540174) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID143540174
Molecular FormulaC31H33N3O6
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Name2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2cc(OC)c(OC)c(OC)c2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C31H33N3O6/c1-33-18-23(20-10-8-9-13-24(20)33)28-27(21-11-6-7-12-22(21)31(36)34(28)14-15-37-2)30(35)32-19-16-25(38-3)29(40-5)26(17-19)39-4/h6-13,16-18,27-28H,14-15H2,1-5H3,(H,32,35)
InChIKeyMEEDAPQXUJNRSJ-UHFFFAOYSA-N
XLogP4.77
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,2-bis(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15999652
(3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 94850577
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 15995298
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71169012
N-(2,4-dimethoxyphenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 53206560
(3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 99755123
(3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020705
(3S,4R)-N-(2-methoxyethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020743
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4677298
N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 53206556
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450
2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 71168881

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 143540174) is 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2cc(OC)c(OC)c(OC)c2)C1c1cn(C)c2ccccc12.
What is the InChIKey of 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MEEDAPQXUJNRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-33-18-23(20-10-8-9-13-24(20)33)28-27(21-11-6-7-12-22(21)31(36)34(28)14-15-37-2)30(35)32-19-16-25(38-3)29(40-5)26(17-19)39-4/h6-13,16-18,27-28H,14-15H2,1-5H3,(H,32,35).
What are the key properties of 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 143540174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).