(3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H24N2O4 — CID 25444467

IUPAC(3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(C)=O)cc1OC
InChIInChI=1S/C21H24N2O4/c1-4-27-19-10-9-17(12-20(19)26-3)22-21(25)18-11-15-7-5-6-8-16(15)13-23(18)14(2)24/h5-10,12,18H,4,11,13H2,1-3H3,(H,22,25)/t18-/m1/s1
InChIKeyOCUYJZUXNBMNKF-GOSISDBHSA-N
MW368.43 g/mol
LogP3.01
Rot. Bonds5

About (3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 25444467) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID25444467
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(C)=O)cc1OC
InChIInChI=1S/C21H24N2O4/c1-4-27-19-10-9-17(12-20(19)26-3)22-21(25)18-11-15-7-5-6-8-16(15)13-23(18)14(2)24/h5-10,12,18H,4,11,13H2,1-3H3,(H,22,25)/t18-/m1/s1
InChIKeyOCUYJZUXNBMNKF-GOSISDBHSA-N
XLogP3.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(2R)-N-(4-ethoxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8531124
N-(3-ethoxy-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119286177
2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42891245
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
2-[(4-ethoxy-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791430
N-(4-ethoxy-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78981980
(3R)-2-(furan-2-carbonyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2161832
N-(4-ethoxy-3-methoxyphenyl)-3-oxobutanamide
CID 18072376
(3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 91299328
4-ethoxy-N-(9H-fluoren-2-yl)-3-methoxybenzamide
CID 26889772

Frequently Asked Questions

What is the IUPAC name of (3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 25444467) is (3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(C)=O)cc1OC.
What is the InChIKey of (3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OCUYJZUXNBMNKF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-27-19-10-9-17(12-20(19)26-3)22-21(25)18-11-15-7-5-6-8-16(15)13-23(18)14(2)24/h5-10,12,18H,4,11,13H2,1-3H3,(H,22,25)/t18-/m1/s1.
What are the key properties of (3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 25444467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).