(3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C31H34N4O7 — CID 98183369

IUPAC(3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCOc1ccc([C@H]2[C@@H](C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C31H34N4O7/c1-3-42-23-11-8-21(9-12-23)29-28(30(36)32-26-20-22(35(38)39)10-13-27(26)40-2)24-6-4-5-7-25(24)31(37)34(29)15-14-33-16-18-41-19-17-33/h4-13,20,28-29H,3,14-19H2,1-2H3,(H,32,36)/t28-,29-/m0/s1
InChIKeyBTUQPSHMEDSOGO-VMPREFPWSA-N
MW574.63 g/mol
LogP4.25
Rot. Bonds10

About (3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98183369) has the molecular formula C31H34N4O7 and a molecular weight of 574.63 g/mol. Its IUPAC name is (3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID98183369
Molecular FormulaC31H34N4O7
Molecular Weight574.63 g/mol
Exact Mass574.24
IUPAC Name(3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCOc1ccc([C@H]2[C@@H](C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C31H34N4O7/c1-3-42-23-11-8-21(9-12-23)29-28(30(36)32-26-20-22(35(38)39)10-13-27(26)40-2)24-6-4-5-7-25(24)31(37)34(29)15-14-33-16-18-41-19-17-33/h4-13,20,28-29H,3,14-19H2,1-2H3,(H,32,36)/t28-,29-/m0/s1
InChIKeyBTUQPSHMEDSOGO-VMPREFPWSA-N
XLogP4.25
TPSA123.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98183376
N-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22421786
N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46504535
N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4141253
4-benzoyl-5-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4753569
(13R,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92660683
N'-(2-methoxy-5-nitrophenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 108518532
1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108890892
(3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10874383
(3R,4S)-4-(morpholine-4-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020726
N-(2-methoxy-5-nitrophenyl)-1-phenylpiperidine-4-carboxamide
CID 17152327
(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020391

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 98183369) is (3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCOc1ccc([C@H]2[C@@H](C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of (3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is BTUQPSHMEDSOGO-VMPREFPWSA-N. The full InChI is InChI=1S/C31H34N4O7/c1-3-42-23-11-8-21(9-12-23)29-28(30(36)32-26-20-22(35(38)39)10-13-27(26)40-2)24-6-4-5-7-25(24)31(37)34(29)15-14-33-16-18-41-19-17-33/h4-13,20,28-29H,3,14-19H2,1-2H3,(H,32,36)/t28-,29-/m0/s1.
What are the key properties of (3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 574.63 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98183369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).