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

C22H26N2O3 — CID 93020434

IUPAC(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)NC(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C22H26N2O3/c1-15(2)23-21(25)19-17-11-7-8-12-18(17)22(26)24(13-14-27-3)20(19)16-9-5-4-6-10-16/h4-12,15,19-20H,13-14H2,1-3H3,(H,23,25)/t19-,20-/m0/s1
InChIKeyZIJUDOIXKLJHNR-PMACEKPBSA-N
MW366.46 g/mol
LogP3.14
Rot. Bonds6

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

(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93020434) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93020434
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)NC(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C22H26N2O3/c1-15(2)23-21(25)19-17-11-7-8-12-18(17)22(26)24(13-14-27-3)20(19)16-9-5-4-6-10-16/h4-12,15,19-20H,13-14H2,1-3H3,(H,23,25)/t19-,20-/m0/s1
InChIKeyZIJUDOIXKLJHNR-PMACEKPBSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450
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
(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
(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 139206283
N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4076688
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113318
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457475
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463
2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579663

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 93020434) is (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2[C@H](C(=O)NC(C)C)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZIJUDOIXKLJHNR-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15(2)23-21(25)19-17-11-7-8-12-18(17)22(26)24(13-14-27-3)20(19)16-9-5-4-6-10-16/h4-12,15,19-20H,13-14H2,1-3H3,(H,23,25)/t19-,20-/m0/s1.
What are the key properties of (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.14, 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)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93020434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).