4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid

C42H35N3O5 — CID 54320871

IUPAC4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C(c2ccc3c(c2)-c2ccccc2C3)N2C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C42H35N3O5/c46-39(43-24-27-14-16-28(17-15-27)42(49)50)38(32-19-18-31-21-30-11-6-7-13-34(30)35(31)22-32)45-37(20-26-8-2-1-3-9-26)40(47)44-25-33-12-5-4-10-29(33)23-36(44)41(45)48/h1-19,22,36-38H,20-21,23-25H2,(H,43,46)(H,49,50)/t36-,37-,38?/m0/s1
InChIKeySROJGCQBAGERAV-CYQHNISFSA-N
MW661.76 g/mol
LogP5.72
Rot. Bonds8

About 4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid

4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 54320871) has the molecular formula C42H35N3O5 and a molecular weight of 661.76 g/mol. Its IUPAC name is 4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid
PubChem CID54320871
Molecular FormulaC42H35N3O5
Molecular Weight661.76 g/mol
Exact Mass661.26
IUPAC Name4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C(c2ccc3c(c2)-c2ccccc2C3)N2C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C42H35N3O5/c46-39(43-24-27-14-16-28(17-15-27)42(49)50)38(32-19-18-31-21-30-11-6-7-13-34(30)35(31)22-32)45-37(20-26-8-2-1-3-9-26)40(47)44-25-33-12-5-4-10-29(33)23-36(44)41(45)48/h1-19,22,36-38H,20-21,23-25H2,(H,43,46)(H,49,50)/t36-,37-,38?/m0/s1
InChIKeySROJGCQBAGERAV-CYQHNISFSA-N
XLogP5.72
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid (CID 54320871) is 4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C(c2ccc3c(c2)-c2ccccc2C3)N2C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of 4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is SROJGCQBAGERAV-CYQHNISFSA-N. The full InChI is InChI=1S/C42H35N3O5/c46-39(43-24-27-14-16-28(17-15-27)42(49)50)38(32-19-18-31-21-30-11-6-7-13-34(30)35(31)22-32)45-37(20-26-8-2-1-3-9-26)40(47)44-25-33-12-5-4-10-29(33)23-36(44)41(45)48/h1-19,22,36-38H,20-21,23-25H2,(H,43,46)(H,49,50)/t36-,37-,38?/m0/s1.
What are the key properties of 4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid?
4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 661.76 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(3S,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 54320871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).