(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide

C26H26N2O3 — CID 93020450

IUPAC(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H26N2O3/c1-18-12-14-20(15-13-18)27-25(29)23-21-10-6-7-11-22(21)26(30)28(16-17-31-2)24(23)19-8-4-3-5-9-19/h3-15,23-24H,16-17H2,1-2H3,(H,27,29)/t23-,24-/m0/s1
InChIKeyNBNVJNBQMQUUQE-ZEQRLZLVSA-N
MW414.51 g/mol
LogP4.56
Rot. Bonds6

About (3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93020450) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93020450
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H26N2O3/c1-18-12-14-20(15-13-18)27-25(29)23-21-10-6-7-11-22(21)26(30)28(16-17-31-2)24(23)19-8-4-3-5-9-19/h3-15,23-24H,16-17H2,1-2H3,(H,27,29)/t23-,24-/m0/s1
InChIKeyNBNVJNBQMQUUQE-ZEQRLZLVSA-N
XLogP4.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020434
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67368166
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93135594
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 42883093
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 139206283
2-(2-methoxyethyl)-N-methyl-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46113319
(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020505
ethyl 2-[[3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 4141258
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113318
3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 67369363

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide (CID 93020450) is (3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is NBNVJNBQMQUUQE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-18-12-14-20(15-13-18)27-25(29)23-21-10-6-7-11-22(21)26(30)28(16-17-31-2)24(23)19-8-4-3-5-9-19/h3-15,23-24H,16-17H2,1-2H3,(H,27,29)/t23-,24-/m0/s1.
What are the key properties of (3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93020450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).