[(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid

C22H21N3O4 — CID 122589581

IUPAC[(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid
SMILESCc1ccc2c(c1)cc1n2C(=O)CN(C[C@H](Cc2ccccc2)NC(=O)O)C1=O
InChIInChI=1S/C22H21N3O4/c1-14-7-8-18-16(9-14)11-19-21(27)24(13-20(26)25(18)19)12-17(23-22(28)29)10-15-5-3-2-4-6-15/h2-9,11,17,23H,10,12-13H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyDFMZOKMQKAWPFE-KRWDZBQOSA-N
MW391.43 g/mol
LogP2.92
Rot. Bonds5

About [(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid

[(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid (PubChem CID 122589581) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid
PubChem CID122589581
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid
SMILESCc1ccc2c(c1)cc1n2C(=O)CN(C[C@H](Cc2ccccc2)NC(=O)O)C1=O
InChIInChI=1S/C22H21N3O4/c1-14-7-8-18-16(9-14)11-19-21(27)24(13-20(26)25(18)19)12-17(23-22(28)29)10-15-5-3-2-4-6-15/h2-9,11,17,23H,10,12-13H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyDFMZOKMQKAWPFE-KRWDZBQOSA-N
XLogP2.92
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid (CID 122589581) is [(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid is Cc1ccc2c(c1)cc1n2C(=O)CN(C[C@H](Cc2ccccc2)NC(=O)O)C1=O.
What is the InChIKey of [(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is DFMZOKMQKAWPFE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-7-8-18-16(9-14)11-19-21(27)24(13-20(26)25(18)19)12-17(23-22(28)29)10-15-5-3-2-4-6-15/h2-9,11,17,23H,10,12-13H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of [(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid?
[(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 391.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 122589581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).