(3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide

C23H19Cl2N3O4 — CID 137390261

IUPAC(3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESCOc1ccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N[C@H]2c2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C23H19Cl2N3O4/c1-31-19-9-6-13(11-26-19)12-32-28-23(30)20-15-4-2-3-5-16(15)22(29)27-21(20)17-8-7-14(24)10-18(17)25/h2-11,20-21H,12H2,1H3,(H,27,29)(H,28,30)/t20-,21+/m1/s1
InChIKeyNOGPKOFPWSLBRQ-RTWAWAEBSA-N
MW472.33 g/mol
LogP4.21
Rot. Bonds6

About (3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide (PubChem CID 137390261) has the molecular formula C23H19Cl2N3O4 and a molecular weight of 472.33 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
PubChem CID137390261
Molecular FormulaC23H19Cl2N3O4
Molecular Weight472.33 g/mol
Exact Mass471.08
IUPAC Name(3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESCOc1ccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N[C@H]2c2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C23H19Cl2N3O4/c1-31-19-9-6-13(11-26-19)12-32-28-23(30)20-15-4-2-3-5-16(15)22(29)27-21(20)17-8-7-14(24)10-18(17)25/h2-11,20-21H,12H2,1H3,(H,27,29)(H,28,30)/t20-,21+/m1/s1
InChIKeyNOGPKOFPWSLBRQ-RTWAWAEBSA-N
XLogP4.21
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide
CID 89098262
2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid
CID 130193377
(3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478530
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478279
(3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118587959
N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030039
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 59479026
(3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 137390334
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 137390280
ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate
CID 59478341
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 89098244
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(4-methylsulfonylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59479148

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide (CID 137390261) is (3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide is COc1ccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N[C@H]2c2ccc(Cl)cc2Cl)cn1.
What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The InChIKey is NOGPKOFPWSLBRQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4/c1-31-19-9-6-13(11-26-19)12-32-28-23(30)20-15-4-2-3-5-16(15)22(29)27-21(20)17-8-7-14(24)10-18(17)25/h2-11,20-21H,12H2,1H3,(H,27,29)(H,28,30)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
(3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide has a molecular weight of 472.33 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(2,4-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 137390261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).