4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene

C30H36N4O3 — CID 145164366

IUPAC4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene
SMILESCOc1ccc2[nH]c(C)cc2c1.Cc1ccccc1.NCc1cccc(CN2CCN(C=O)CC2=O)c1
InChIInChI=1S/C13H17N3O2.C10H11NO.C7H8/c14-7-11-2-1-3-12(6-11)8-16-5-4-15(10-17)9-13(16)18;1-7-5-8-6-9(12-2)3-4-10(8)11-7;1-7-5-3-2-4-6-7/h1-3,6,10H,4-5,7-9,14H2;3-6,11H,1-2H3;2-6H,1H3
InChIKeyUZVVFDDFONPSQQ-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.43
Rot. Bonds5

About 4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene

4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene (PubChem CID 145164366) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene.

Molecular Properties

Compound Name4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene
PubChem CID145164366
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene
SMILESCOc1ccc2[nH]c(C)cc2c1.Cc1ccccc1.NCc1cccc(CN2CCN(C=O)CC2=O)c1
InChIInChI=1S/C13H17N3O2.C10H11NO.C7H8/c14-7-11-2-1-3-12(6-11)8-16-5-4-15(10-17)9-13(16)18;1-7-5-8-6-9(12-2)3-4-10(8)11-7;1-7-5-3-2-4-6-7/h1-3,6,10H,4-5,7-9,14H2;3-6,11H,1-2H3;2-6H,1H3
InChIKeyUZVVFDDFONPSQQ-UHFFFAOYSA-N
XLogP4.43
TPSA91.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene?
The IUPAC name of 4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene (CID 145164366) is 4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene.
What is the SMILES notation for 4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene?
The canonical SMILES for 4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene is COc1ccc2[nH]c(C)cc2c1.Cc1ccccc1.NCc1cccc(CN2CCN(C=O)CC2=O)c1.
What is the InChIKey of 4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene?
The InChIKey is UZVVFDDFONPSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.C10H11NO.C7H8/c14-7-11-2-1-3-12(6-11)8-16-5-4-15(10-17)9-13(16)18;1-7-5-8-6-9(12-2)3-4-10(8)11-7;1-7-5-3-2-4-6-7/h1-3,6,10H,4-5,7-9,14H2;3-6,11H,1-2H3;2-6H,1H3.
What are the key properties of 4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene?
4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene has a molecular weight of 500.64 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)phenyl]methyl]-3-oxopiperazine-1-carbaldehyde;5-methoxy-2-methyl-1H-indole;toluene is sourced from PubChem (CID 145164366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).