4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid

C36H36N4O5 — CID 18689598

IUPAC4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid
SMILESN#Cc1ccc(C(C(=O)NCc2ccc(C(=O)O)cc2)N2C(=O)C3Cc4ccccc4CN3C(=O)C2CC2CCCCC2)cc1
InChIInChI=1S/C36H36N4O5/c37-20-24-10-14-26(15-11-24)32(33(41)38-21-25-12-16-27(17-13-25)36(44)45)40-31(18-23-6-2-1-3-7-23)34(42)39-22-29-9-5-4-8-28(29)19-30(39)35(40)43/h4-5,8-17,23,30-32H,1-3,6-7,18-19,21-22H2,(H,38,41)(H,44,45)
InChIKeyOUPMNVRBTDPZKP-UHFFFAOYSA-N
MW604.71 g/mol
LogP4.75
Rot. Bonds8

About 4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid

4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 18689598) has the molecular formula C36H36N4O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is 4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid
PubChem CID18689598
Molecular FormulaC36H36N4O5
Molecular Weight604.71 g/mol
Exact Mass604.27
IUPAC Name4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid
SMILESN#Cc1ccc(C(C(=O)NCc2ccc(C(=O)O)cc2)N2C(=O)C3Cc4ccccc4CN3C(=O)C2CC2CCCCC2)cc1
InChIInChI=1S/C36H36N4O5/c37-20-24-10-14-26(15-11-24)32(33(41)38-21-25-12-16-27(17-13-25)36(44)45)40-31(18-23-6-2-1-3-7-23)34(42)39-22-29-9-5-4-8-28(29)19-30(39)35(40)43/h4-5,8-17,23,30-32H,1-3,6-7,18-19,21-22H2,(H,38,41)(H,44,45)
InChIKeyOUPMNVRBTDPZKP-UHFFFAOYSA-N
XLogP4.75
TPSA130.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid (CID 18689598) is 4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid is N#Cc1ccc(C(C(=O)NCc2ccc(C(=O)O)cc2)N2C(=O)C3Cc4ccccc4CN3C(=O)C2CC2CCCCC2)cc1.
What is the InChIKey of 4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is OUPMNVRBTDPZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O5/c37-20-24-10-14-26(15-11-24)32(33(41)38-21-25-12-16-27(17-13-25)36(44)45)40-31(18-23-6-2-1-3-7-23)34(42)39-22-29-9-5-4-8-28(29)19-30(39)35(40)43/h4-5,8-17,23,30-32H,1-3,6-7,18-19,21-22H2,(H,38,41)(H,44,45).
What are the key properties of 4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid?
4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 604.71 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 18689598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).