2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H28N4O4 — CID 55381869

IUPAC2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)CN3Cc4ccccc4CC3C(N)=O)cc2)cc1
InChIInChI=1S/C27H28N4O4/c1-2-35-23-13-11-22(12-14-23)30-27(34)18-7-9-21(10-8-18)29-25(32)17-31-16-20-6-4-3-5-19(20)15-24(31)26(28)33/h3-14,24H,2,15-17H2,1H3,(H2,28,33)(H,29,32)(H,30,34)
InChIKeyALXGPFJAQKKABQ-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.19
Rot. Bonds8

About 2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55381869) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55381869
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)CN3Cc4ccccc4CC3C(N)=O)cc2)cc1
InChIInChI=1S/C27H28N4O4/c1-2-35-23-13-11-22(12-14-23)30-27(34)18-7-9-21(10-8-18)29-25(32)17-31-16-20-6-4-3-5-19(20)15-24(31)26(28)33/h3-14,24H,2,15-17H2,1H3,(H2,28,33)(H,29,32)(H,30,34)
InChIKeyALXGPFJAQKKABQ-UHFFFAOYSA-N
XLogP3.19
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935335
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935092
2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55410790
methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
4-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 8930959
(2S)-1-[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl]piperidine-2-carboxamide
CID 25444668
(3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934907
4-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 8900210
N-(4-ethoxyphenyl)-4-[(2-hydroxyacetyl)amino]benzamide
CID 8006880
methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758476
ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 55935548

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55381869) is 2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3Cc4ccccc4CC3C(N)=O)cc2)cc1.
What is the InChIKey of 2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ALXGPFJAQKKABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-2-35-23-13-11-22(12-14-23)30-27(34)18-7-9-21(10-8-18)29-25(32)17-31-16-20-6-4-3-5-19(20)15-24(31)26(28)33/h3-14,24H,2,15-17H2,1H3,(H2,28,33)(H,29,32)(H,30,34).
What are the key properties of 2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55381869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).