2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione

C28H27N3O3 — CID 122601005

IUPAC2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione
SMILESCc1ccc2c(c1)cc1n2C(=O)CN(C[C@H](Cc2ccccc2)NCc2cccc(O)c2)C1=O
InChIInChI=1S/C28H27N3O3/c1-19-10-11-25-22(12-19)15-26-28(34)30(18-27(33)31(25)26)17-23(13-20-6-3-2-4-7-20)29-16-21-8-5-9-24(32)14-21/h2-12,14-15,23,29,32H,13,16-18H2,1H3/t23-/m0/s1
InChIKeyIORSNSSSRIPVEQ-QHCPKHFHSA-N
MW453.54 g/mol
LogP4.15
Rot. Bonds7

About 2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione

2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione (PubChem CID 122601005) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione.

Molecular Properties

Compound Name2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione
PubChem CID122601005
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione
SMILESCc1ccc2c(c1)cc1n2C(=O)CN(C[C@H](Cc2ccccc2)NCc2cccc(O)c2)C1=O
InChIInChI=1S/C28H27N3O3/c1-19-10-11-25-22(12-19)15-26-28(34)30(18-27(33)31(25)26)17-23(13-20-6-3-2-4-7-20)29-16-21-8-5-9-24(32)14-21/h2-12,14-15,23,29,32H,13,16-18H2,1H3/t23-/m0/s1
InChIKeyIORSNSSSRIPVEQ-QHCPKHFHSA-N
XLogP4.15
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione
CID 122600509
[(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid
CID 122589581
3-[(heptan-4-ylamino)methyl]phenol
CID 115676717
3-(4-hydroxyphenyl)-2-[(3-hydroxyphenyl)methylamino]propanoic acid
CID 82364579
2-[(3-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615288
3-[(1-hydroxypentan-3-ylamino)methyl]phenol
CID 111449151
propane;3-[(propan-2-ylamino)methyl]phenol
CID 143074534
3-[[[(2R)-1-methoxybutan-2-yl]amino]methyl]phenol
CID 95366317
2-(3-hydroxyphenyl)-2-[(4-methylphenyl)methylamino]acetic acid
CID 84746836
3-[(butan-2-ylamino)methyl]phenol
CID 43177331
N-benzyl-2-(4-ethylphenyl)-8-hydroxy-3-methyl-1,4-dioxopyrazino[1,2-a]indole-3-carboxamide
CID 71161705
3-[(octan-3-ylamino)methyl]phenol
CID 82364591

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione?
The IUPAC name of 2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione (CID 122601005) is 2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione.
What is the SMILES notation for 2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione?
The canonical SMILES for 2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione is Cc1ccc2c(c1)cc1n2C(=O)CN(C[C@H](Cc2ccccc2)NCc2cccc(O)c2)C1=O.
What is the InChIKey of 2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione?
The InChIKey is IORSNSSSRIPVEQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19-10-11-25-22(12-19)15-26-28(34)30(18-27(33)31(25)26)17-23(13-20-6-3-2-4-7-20)29-16-21-8-5-9-24(32)14-21/h2-12,14-15,23,29,32H,13,16-18H2,1H3/t23-/m0/s1.
What are the key properties of 2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione?
2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione has a molecular weight of 453.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione is sourced from PubChem (CID 122601005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).