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

C33H37N3O5 — CID 54270593

IUPACN-[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
SMILESCC(C)CC(C(=O)NCCc1ccc(O)cc1)N1C(=O)C2Cc3ccccc3CN2C(=O)C1Cc1ccc(O)cc1
InChIInChI=1S/C33H37N3O5/c1-21(2)17-28(31(39)34-16-15-22-7-11-26(37)12-8-22)36-30(18-23-9-13-27(38)14-10-23)32(40)35-20-25-6-4-3-5-24(25)19-29(35)33(36)41/h3-14,21,28-30,37-38H,15-20H2,1-2H3,(H,34,39)
InChIKeyRJVBZNHFIVMMGW-UHFFFAOYSA-N
MW555.68 g/mol
LogP3.58
Rot. Bonds9

About 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

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 (PubChem CID 54270593) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID54270593
Molecular FormulaC33H37N3O5
Molecular Weight555.68 g/mol
Exact Mass555.27
IUPAC NameN-[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
SMILESCC(C)CC(C(=O)NCCc1ccc(O)cc1)N1C(=O)C2Cc3ccccc3CN2C(=O)C1Cc1ccc(O)cc1
InChIInChI=1S/C33H37N3O5/c1-21(2)17-28(31(39)34-16-15-22-7-11-26(37)12-8-22)36-30(18-23-9-13-27(38)14-10-23)32(40)35-20-25-6-4-3-5-24(25)19-29(35)33(36)41/h3-14,21,28-30,37-38H,15-20H2,1-2H3,(H,34,39)
InChIKeyRJVBZNHFIVMMGW-UHFFFAOYSA-N
XLogP3.58
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(C(=O)NCCc1ccc(O)cc1)N1C(=O)C2Cc3ccccc3CN2C(=O)C1Cc1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is RJVBZNHFIVMMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-21(2)17-28(31(39)34-16-15-22-7-11-26(37)12-8-22)36-30(18-23-9-13-27(38)14-10-23)32(40)35-20-25-6-4-3-5-24(25)19-29(35)33(36)41/h3-14,21,28-30,37-38H,15-20H2,1-2H3,(H,34,39).
What are the key properties of 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?
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 has a molecular weight of 555.68 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54270593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).