(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide

C23H18Cl2N2O3 — CID 89098262

IUPAC(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESO=C1N[C@@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)NOCc2ccccc2)c2ccccc21
InChIInChI=1S/C23H18Cl2N2O3/c24-15-10-11-18(19(25)12-15)21-20(16-8-4-5-9-17(16)22(28)26-21)23(29)27-30-13-14-6-2-1-3-7-14/h1-12,20-21H,13H2,(H,26,28)(H,27,29)/t20-,21+/m1/s1
InChIKeyDFBRVDFMLJAQDE-RTWAWAEBSA-N
MW441.31 g/mol
LogP4.81
Rot. Bonds5

About (3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide (PubChem CID 89098262) has the molecular formula C23H18Cl2N2O3 and a molecular weight of 441.31 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide
PubChem CID89098262
Molecular FormulaC23H18Cl2N2O3
Molecular Weight441.31 g/mol
Exact Mass440.07
IUPAC Name(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESO=C1N[C@@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)NOCc2ccccc2)c2ccccc21
InChIInChI=1S/C23H18Cl2N2O3/c24-15-10-11-18(19(25)12-15)21-20(16-8-4-5-9-17(16)22(28)26-21)23(29)27-30-13-14-6-2-1-3-7-14/h1-12,20-21H,13H2,(H,26,28)(H,27,29)/t20-,21+/m1/s1
InChIKeyDFBRVDFMLJAQDE-RTWAWAEBSA-N
XLogP4.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-[(6-methoxy-3-pyridinyl)methoxy]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
CID 137390261
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
(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)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 89098244
3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 59478647
ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate
CID 59478341
N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030039
3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 59478662
(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)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide
CID 89098250
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478279
2-[4-[[[(3S,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid
CID 59479095

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide (CID 89098262) is (3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide is O=C1N[C@@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)NOCc2ccccc2)c2ccccc21.
What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The InChIKey is DFBRVDFMLJAQDE-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3/c24-15-10-11-18(19(25)12-15)21-20(16-8-4-5-9-17(16)22(28)26-21)23(29)27-30-13-14-6-2-1-3-7-14/h1-12,20-21H,13H2,(H,26,28)(H,27,29)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide?
(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide has a molecular weight of 441.31 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 89098262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).