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

C32H37N3O5 — CID 98183376

IUPAC(3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCOc1ccc([C@@H]2[C@@H](C(=O)Nc3cc(C)ccc3OC)c3ccccc3C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C32H37N3O5/c1-4-40-24-12-10-23(11-13-24)30-29(31(36)33-27-21-22(2)9-14-28(27)38-3)25-7-5-6-8-26(25)32(37)35(30)16-15-34-17-19-39-20-18-34/h5-14,21,29-30H,4,15-20H2,1-3H3,(H,33,36)/t29-,30+/m0/s1
InChIKeyQAEODONKAWXAEZ-XZWHSSHBSA-N
MW543.66 g/mol
LogP4.65
Rot. Bonds9

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

(3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98183376) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is (3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID98183376
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name(3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCOc1ccc([C@@H]2[C@@H](C(=O)Nc3cc(C)ccc3OC)c3ccccc3C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C32H37N3O5/c1-4-40-24-12-10-23(11-13-24)30-29(31(36)33-27-21-22(2)9-14-28(27)38-3)25-7-5-6-8-26(25)32(37)35(30)16-15-34-17-19-39-20-18-34/h5-14,21,29-30H,4,15-20H2,1-3H3,(H,33,36)/t29-,30+/m0/s1
InChIKeyQAEODONKAWXAEZ-XZWHSSHBSA-N
XLogP4.65
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98183369
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
5-(4-methoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4756578
3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143579156
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-(2-methoxy-5-methylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4159110
(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
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18828579
5-(2,4-dimethoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4751062

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 98183376) is (3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCOc1ccc([C@@H]2[C@@H](C(=O)Nc3cc(C)ccc3OC)c3ccccc3C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of (3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is QAEODONKAWXAEZ-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-4-40-24-12-10-23(11-13-24)30-29(31(36)33-27-21-22(2)9-14-28(27)38-3)25-7-5-6-8-26(25)32(37)35(30)16-15-34-17-19-39-20-18-34/h5-14,21,29-30H,4,15-20H2,1-3H3,(H,33,36)/t29-,30+/m0/s1.
What are the key properties of (3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98183376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).