[9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone

C31H35N5O — CID 11670440

IUPAC[9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(NC4CCN(Cc5ccccc5)CC4)c4ccccc4nc3c2)CC1
InChIInChI=1S/C31H35N5O/c1-34-17-19-36(20-18-34)31(37)24-11-12-27-29(21-24)33-28-10-6-5-9-26(28)30(27)32-25-13-15-35(16-14-25)22-23-7-3-2-4-8-23/h2-12,21,25H,13-20,22H2,1H3,(H,32,33)
InChIKeyOKHVQTVUXLMYTQ-UHFFFAOYSA-N
MW493.66 g/mol
LogP4.85
Rot. Bonds5

About [9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone

[9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 11670440) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is [9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID11670440
Molecular FormulaC31H35N5O
Molecular Weight493.66 g/mol
Exact Mass493.28
IUPAC Name[9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(NC4CCN(Cc5ccccc5)CC4)c4ccccc4nc3c2)CC1
InChIInChI=1S/C31H35N5O/c1-34-17-19-36(20-18-34)31(37)24-11-12-27-29(21-24)33-28-10-6-5-9-26(28)30(27)32-25-13-15-35(16-14-25)22-23-7-3-2-4-8-23/h2-12,21,25H,13-20,22H2,1H3,(H,32,33)
InChIKeyOKHVQTVUXLMYTQ-UHFFFAOYSA-N
XLogP4.85
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 11670440) is [9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3c(NC4CCN(Cc5ccccc5)CC4)c4ccccc4nc3c2)CC1.
What is the InChIKey of [9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OKHVQTVUXLMYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O/c1-34-17-19-36(20-18-34)31(37)24-11-12-27-29(21-24)33-28-10-6-5-9-26(28)30(27)32-25-13-15-35(16-14-25)22-23-7-3-2-4-8-23/h2-12,21,25H,13-20,22H2,1H3,(H,32,33).
What are the key properties of [9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 493.66 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(1-benzylpiperidin-4-yl)amino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 11670440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).