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

C23H28N2O4 — CID 93020485

IUPAC(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1ccccc1
InChIInChI=1S/C23H28N2O4/c1-28-15-8-13-24-22(26)20-18-11-6-7-12-19(18)23(27)25(14-16-29-2)21(20)17-9-4-3-5-10-17/h3-7,9-12,20-21H,8,13-16H2,1-2H3,(H,24,26)/t20-,21+/m1/s1
InChIKeyXEXKHLADEGGHJX-RTWAWAEBSA-N
MW396.49 g/mol
LogP2.77
Rot. Bonds9

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

(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93020485) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93020485
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1ccccc1
InChIInChI=1S/C23H28N2O4/c1-28-15-8-13-24-22(26)20-18-11-6-7-12-19(18)23(27)25(14-16-29-2)21(20)17-9-4-3-5-10-17/h3-7,9-12,20-21H,8,13-16H2,1-2H3,(H,24,26)/t20-,21+/m1/s1
InChIKeyXEXKHLADEGGHJX-RTWAWAEBSA-N
XLogP2.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020434
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450
(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020505
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113318
N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22421783
2-(2-methoxyethyl)-1-oxo-N-(3-propan-2-yloxypropyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549119
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 139206283
N,2-bis(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15999652
2-(2-methoxyethyl)-N-methyl-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46113319

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide (CID 93020485) is (3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide is COCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XEXKHLADEGGHJX-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-28-15-8-13-24-22(26)20-18-11-6-7-12-19(18)23(27)25(14-16-29-2)21(20)17-9-4-3-5-10-17/h3-7,9-12,20-21H,8,13-16H2,1-2H3,(H,24,26)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93020485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).