2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone

C22H30N6O — CID 143870670

IUPAC2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone
SMILESNCCCCNCc1nccc2c3ccccc3n(CC(=O)N3CCNCC3)c12
InChIInChI=1S/C22H30N6O/c23-8-3-4-9-25-15-19-22-18(7-10-26-19)17-5-1-2-6-20(17)28(22)16-21(29)27-13-11-24-12-14-27/h1-2,5-7,10,24-25H,3-4,8-9,11-16,23H2
InChIKeyXHZGJNTYCCHSGG-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.45
Rot. Bonds8

About 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone

2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone (PubChem CID 143870670) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone
PubChem CID143870670
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone
SMILESNCCCCNCc1nccc2c3ccccc3n(CC(=O)N3CCNCC3)c12
InChIInChI=1S/C22H30N6O/c23-8-3-4-9-25-15-19-22-18(7-10-26-19)17-5-1-2-6-20(17)28(22)16-21(29)27-13-11-24-12-14-27/h1-2,5-7,10,24-25H,3-4,8-9,11-16,23H2
InChIKeyXHZGJNTYCCHSGG-UHFFFAOYSA-N
XLogP1.45
TPSA88.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone 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 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone (CID 143870670) is 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone is NCCCCNCc1nccc2c3ccccc3n(CC(=O)N3CCNCC3)c12.
What is the InChIKey of 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone?
The InChIKey is XHZGJNTYCCHSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c23-8-3-4-9-25-15-19-22-18(7-10-26-19)17-5-1-2-6-20(17)28(22)16-21(29)27-13-11-24-12-14-27/h1-2,5-7,10,24-25H,3-4,8-9,11-16,23H2.
What are the key properties of 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone?
2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone has a molecular weight of 394.52 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 143870670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).