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

C31H31N3O4 — CID 122600509

IUPAC2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione
SMILESCc1ccc2c(c1)cc1n2C(=O)CN(C[C@H](Cc2ccccc2)NCc2cccc(C3(O)COC3)c2)C1=O
InChIInChI=1S/C31H31N3O4/c1-21-10-11-27-24(12-21)15-28-30(36)33(18-29(35)34(27)28)17-26(14-22-6-3-2-4-7-22)32-16-23-8-5-9-25(13-23)31(37)19-38-20-31/h2-13,15,26,32,37H,14,16-20H2,1H3/t26-/m0/s1
InChIKeySJWDUWVXRFETPP-SANMLTNESA-N
MW509.61 g/mol
LogP3.66
Rot. Bonds8

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

2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione (PubChem CID 122600509) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione.

Molecular Properties

Compound Name2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione
PubChem CID122600509
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione
SMILESCc1ccc2c(c1)cc1n2C(=O)CN(C[C@H](Cc2ccccc2)NCc2cccc(C3(O)COC3)c2)C1=O
InChIInChI=1S/C31H31N3O4/c1-21-10-11-27-24(12-21)15-28-30(36)33(18-29(35)34(27)28)17-26(14-22-6-3-2-4-7-22)32-16-23-8-5-9-25(13-23)31(37)19-38-20-31/h2-13,15,26,32,37H,14,16-20H2,1H3/t26-/m0/s1
InChIKeySJWDUWVXRFETPP-SANMLTNESA-N
XLogP3.66
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(2S)-2-[(3-hydroxyphenyl)methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione
CID 122601005
[(2S)-1-(8-methyl-1,4-dioxo-3H-pyrazino[1,2-a]indol-2-yl)-3-phenylpropan-2-yl]carbamic acid
CID 122589581
3-methyl-N-[(2S)-1-phenylbutan-2-yl]benzamide
CID 2226546
3-methyl-N-[(2R)-1-phenylbutan-2-yl]benzamide
CID 2226547
2-[2-(4-methyl-2-oxo-1-pyridinyl)butanoylamino]-3-phenylpropanoic acid
CID 82031529
3-(3-methylphenyl)oxolan-3-ol
CID 63331929
1-[3-hydroxy-2-[(3-methylphenyl)methylamino]propyl]piperidin-4-ol
CID 154706324
N-[(2-methoxy-4-pyridinyl)methyl]-1-phenylbutan-2-amine
CID 79008418
3-[(1-phenylbutan-2-ylamino)methyl]oxolan-3-ol
CID 113349154
5-phenyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)pentanoic acid
CID 122045767
(3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione
CID 177424899
N-(1-chloro-3-phenylpropan-2-yl)-2-(3-methylphenyl)acetamide
CID 114300302

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione?
The IUPAC name of 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) is 2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione.
What is the SMILES notation for 2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione?
The canonical SMILES for 2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]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(C3(O)COC3)c2)C1=O.
What is the InChIKey of 2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione?
The InChIKey is SJWDUWVXRFETPP-SANMLTNESA-N. The full InChI is InChI=1S/C31H31N3O4/c1-21-10-11-27-24(12-21)15-28-30(36)33(18-29(35)34(27)28)17-26(14-22-6-3-2-4-7-22)32-16-23-8-5-9-25(13-23)31(37)19-38-20-31/h2-13,15,26,32,37H,14,16-20H2,1H3/t26-/m0/s1.
What are the key properties of 2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione?
2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione has a molecular weight of 509.61 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methylamino]-3-phenylpropyl]-8-methyl-3H-pyrazino[1,2-a]indole-1,4-dione is sourced from PubChem (CID 122600509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).