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

C40H43N5O5 — CID 18689594

IUPAC2-(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
SMILESN#Cc1ccc(C(C(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)N2C(=O)C3Cc4ccccc4CN3C(=O)C2CC2CCCCC2)cc1
InChIInChI=1S/C40H43N5O5/c41-24-28-10-14-30(15-11-28)36(37(46)42-25-29-12-16-31(17-13-29)38(47)43-18-20-50-21-19-43)45-35(22-27-6-2-1-3-7-27)39(48)44-26-33-9-5-4-8-32(33)23-34(44)40(45)49/h4-5,8-17,27,34-36H,1-3,6-7,18-23,25-26H2,(H,42,46)
InChIKeyQVKZHPAWZMARCA-UHFFFAOYSA-N
MW673.81 g/mol
LogP4.52
Rot. Bonds8

About 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

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 (PubChem CID 18689594) has the molecular formula C40H43N5O5 and a molecular weight of 673.81 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-[[4-(morpholine-4-carbonyl)phenyl]methyl]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-[[4-(morpholine-4-carbonyl)phenyl]methyl]acetamide
PubChem CID18689594
Molecular FormulaC40H43N5O5
Molecular Weight673.81 g/mol
Exact Mass673.33
IUPAC Name2-(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
SMILESN#Cc1ccc(C(C(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)N2C(=O)C3Cc4ccccc4CN3C(=O)C2CC2CCCCC2)cc1
InChIInChI=1S/C40H43N5O5/c41-24-28-10-14-30(15-11-28)36(37(46)42-25-29-12-16-31(17-13-29)38(47)43-18-20-50-21-19-43)45-35(22-27-6-2-1-3-7-27)39(48)44-26-33-9-5-4-8-32(33)23-34(44)40(45)49/h4-5,8-17,27,34-36H,1-3,6-7,18-23,25-26H2,(H,42,46)
InChIKeyQVKZHPAWZMARCA-UHFFFAOYSA-N
XLogP4.52
TPSA123.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.81
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 54130661
4-cyano-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]benzamide
CID 30380859
N-[[4-(morpholine-4-carbonyl)phenyl]methyl]-2-(4-oxoquinolin-1-yl)acetamide
CID 138999092
2-(4-ethylpiperazin-1-yl)-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]acetamide
CID 86918685
N-benzyl-1-(4-cyanobenzoyl)-4-methylpiperidine-4-carboxamide
CID 46326816
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 131927904
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159694
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 97118131
2-[benzyl(methyl)amino]-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]acetamide
CID 32726719
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
1-methyl-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1-[(1S)-1-phenylethyl]urea
CID 51935416
N-[[4-(morpholine-4-carbonyl)phenyl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 25498534

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-[[4-(morpholine-4-carbonyl)phenyl]methyl]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-[[4-(morpholine-4-carbonyl)phenyl]methyl]acetamide (CID 18689594) is 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.
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-[[4-(morpholine-4-carbonyl)phenyl]methyl]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-[[4-(morpholine-4-carbonyl)phenyl]methyl]acetamide is N#Cc1ccc(C(C(=O)NCc2ccc(C(=O)N3CCOCC3)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-[[4-(morpholine-4-carbonyl)phenyl]methyl]acetamide?
The InChIKey is QVKZHPAWZMARCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N5O5/c41-24-28-10-14-30(15-11-28)36(37(46)42-25-29-12-16-31(17-13-29)38(47)43-18-20-50-21-19-43)45-35(22-27-6-2-1-3-7-27)39(48)44-26-33-9-5-4-8-32(33)23-34(44)40(45)49/h4-5,8-17,27,34-36H,1-3,6-7,18-23,25-26H2,(H,42,46).
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-[[4-(morpholine-4-carbonyl)phenyl]methyl]acetamide?
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 has a molecular weight of 673.81 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[[4-(morpholine-4-carbonyl)phenyl]methyl]acetamide is sourced from PubChem (CID 18689594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).