2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

C37H40N4O4 — CID 18689595

IUPAC2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)C(c2ccc(C#N)cc2)N2C(=O)C3Cc4ccccc4CN3C(=O)C2CC2CCCCC2)cc1
InChIInChI=1S/C37H40N4O4/c1-45-31-17-13-25(14-18-31)19-20-39-35(42)34(28-15-11-27(23-38)12-16-28)41-33(21-26-7-3-2-4-8-26)36(43)40-24-30-10-6-5-9-29(30)22-32(40)37(41)44/h5-6,9-18,26,32-34H,2-4,7-8,19-22,24H2,1H3,(H,39,42)
InChIKeyWEHGIIXPDQZTBY-UHFFFAOYSA-N
MW604.75 g/mol
LogP5.10
Rot. Bonds9

About 2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 18689595) has the molecular formula C37H40N4O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID18689595
Molecular FormulaC37H40N4O4
Molecular Weight604.75 g/mol
Exact Mass604.30
IUPAC Name2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)C(c2ccc(C#N)cc2)N2C(=O)C3Cc4ccccc4CN3C(=O)C2CC2CCCCC2)cc1
InChIInChI=1S/C37H40N4O4/c1-45-31-17-13-25(14-18-31)19-20-39-35(42)34(28-15-11-27(23-38)12-16-28)41-33(21-26-7-3-2-4-8-26)36(43)40-24-30-10-6-5-9-29(30)22-32(40)37(41)44/h5-6,9-18,26,32-34H,2-4,7-8,19-22,24H2,1H3,(H,39,42)
InChIKeyWEHGIIXPDQZTBY-UHFFFAOYSA-N
XLogP5.10
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]acetamide
CID 18689594
N-[2-(4-hydroxyphenyl)ethyl]-2-[3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-4-methylpentanamide
CID 54270593
(2S)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-methoxyphenyl)acetamide
CID 11591519
(2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-methoxyphenyl)acetamide
CID 11649100
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46650271
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxamide
CID 110677744
[1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate
CID 142837346
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948070
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 112789910
3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90505512
(2S)-2-(4-benzylpiperidin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 9430598
(2S)-2-cyclopentyl-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 93210502

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 18689595) is 2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)C(c2ccc(C#N)cc2)N2C(=O)C3Cc4ccccc4CN3C(=O)C2CC2CCCCC2)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is WEHGIIXPDQZTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4/c1-45-31-17-13-25(14-18-31)19-20-39-35(42)34(28-15-11-27(23-38)12-16-28)41-33(21-26-7-3-2-4-8-26)36(43)40-24-30-10-6-5-9-29(30)22-32(40)37(41)44/h5-6,9-18,26,32-34H,2-4,7-8,19-22,24H2,1H3,(H,39,42).
What are the key properties of 2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 604.75 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 18689595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).